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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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/16779_TR_5-c156402f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/16779_TR_5-c156402f/inputs/seq.fa: 1 curr_seq: _CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGCUGCAGCUUUCUCUGCGCCCGCCCCUGACGGU 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 34 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: 175 n_atoms_counter: 175 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 34.000000 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: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -129.930724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930724 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -126.183283 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -204.791222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.791222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.791222 (E_RNA) where: Base-Base interactions energy: -95.977 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.110 local terms energy: -108.704307 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -20.524 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -186.189366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.189366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.189366 (E_RNA) where: Base-Base interactions energy: -86.725 where: short stacking energy: -74.863 Base-Backbone interact. energy: -0.501 local terms energy: -98.963342 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -19.095 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -192.306556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.306556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.306556 (E_RNA) where: Base-Base interactions energy: -99.062 where: short stacking energy: -77.974 Base-Backbone interact. energy: -0.184 local terms energy: -93.060276 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -13.604 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -172.433999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.433999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.433999 (E_RNA) where: Base-Base interactions energy: -82.224 where: short stacking energy: -77.144 Base-Backbone interact. energy: -0.159 local terms energy: -90.050998 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -174.427819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.427819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.427819 (E_RNA) where: Base-Base interactions energy: -68.640 where: short stacking energy: -68.640 Base-Backbone interact. energy: -0.008 local terms energy: -105.779939 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -152.640736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.640736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.640736 (E_RNA) where: Base-Base interactions energy: -62.405 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.184 local terms energy: -90.051487 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -12.082 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -140.858518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.858518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.858518 (E_RNA) where: Base-Base interactions energy: -59.616 where: short stacking energy: -52.731 Base-Backbone interact. energy: -0.245 local terms energy: -80.997626 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -4.242 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -144.988436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.988436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.988436 (E_RNA) where: Base-Base interactions energy: -73.128 where: short stacking energy: -42.721 Base-Backbone interact. energy: 1.394 local terms energy: -73.254705 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -129.357470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.357470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.357470 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -125.610028 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -129.740140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.740140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.740140 (E_RNA) where: Base-Base interactions energy: -3.747 where: short stacking energy: -3.747 Base-Backbone interact. energy: -0.000 local terms energy: -125.992697 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -28.541 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -200.296824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.296824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.296824 (E_RNA) where: Base-Base interactions energy: -93.014 where: short stacking energy: -81.300 Base-Backbone interact. energy: -0.077 local terms energy: -107.205081 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -204.220854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.220854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.220854 (E_RNA) where: Base-Base interactions energy: -103.212 where: short stacking energy: -92.299 Base-Backbone interact. energy: -0.369 local terms energy: -100.640235 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -199.977179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.977179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.977179 (E_RNA) where: Base-Base interactions energy: -98.893 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.072 local terms energy: -101.011442 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -186.783779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.783779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.783779 (E_RNA) where: Base-Base interactions energy: -96.587 where: short stacking energy: -64.104 Base-Backbone interact. energy: -0.325 local terms energy: -89.872107 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -214.060795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.060795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.060795 (E_RNA) where: Base-Base interactions energy: -121.204 where: short stacking energy: -70.599 Base-Backbone interact. energy: 0.066 local terms energy: -92.923363 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -17.112 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: 3 Temperature: 1.150000 Total energy: -167.877096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.877096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.877096 (E_RNA) where: Base-Base interactions energy: -91.430 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.728 local terms energy: -75.718707 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -162.845788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.845788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.845788 (E_RNA) where: Base-Base interactions energy: -79.163 where: short stacking energy: -55.536 Base-Backbone interact. energy: 3.927 local terms energy: -87.609673 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -128.037061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.037061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.037061 (E_RNA) where: Base-Base interactions energy: -52.753 where: short stacking energy: -47.629 Base-Backbone interact. energy: 0.123 local terms energy: -75.407934 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -131.104446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.104446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.104446 (E_RNA) where: Base-Base interactions energy: -59.099 where: short stacking energy: -27.988 Base-Backbone interact. energy: 0.128 local terms energy: -72.134305 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: 2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -121.739044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.739044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.739044 (E_RNA) where: Base-Base interactions energy: -46.300 where: short stacking energy: -43.782 Base-Backbone interact. energy: -0.173 local terms energy: -75.266004 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -250.787519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.787519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.787519 (E_RNA) where: Base-Base interactions energy: -141.855 where: short stacking energy: -87.656 Base-Backbone interact. energy: -1.045 local terms energy: -107.888322 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -16.371 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -245.513065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513065 (E_RNA) where: Base-Base interactions energy: -150.426 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.558 local terms energy: -94.529030 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -282.159592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.159592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.159592 (E_RNA) where: Base-Base interactions energy: -206.472 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.697 local terms energy: -74.990844 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -210.681339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.681339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.681339 (E_RNA) where: Base-Base interactions energy: -123.154 where: short stacking energy: -82.064 Base-Backbone interact. energy: -0.264 local terms energy: -87.263386 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -228.915584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.915584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.915584 (E_RNA) where: Base-Base interactions energy: -129.112 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.128 local terms energy: -99.674851 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -186.202815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.202815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.202815 (E_RNA) where: Base-Base interactions energy: -101.080 where: short stacking energy: -72.303 Base-Backbone interact. energy: -0.398 local terms energy: -84.724539 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -8.647 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -179.319740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.319740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.319740 (E_RNA) where: Base-Base interactions energy: -110.383 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.468 local terms energy: -68.468175 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -182.496898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.496898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.496898 (E_RNA) where: Base-Base interactions energy: -98.703 where: short stacking energy: -51.615 Base-Backbone interact. energy: -0.371 local terms energy: -83.422393 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -116.747927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.747927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.747927 (E_RNA) where: Base-Base interactions energy: -39.091 where: short stacking energy: -39.091 Base-Backbone interact. energy: -0.311 local terms energy: -77.345726 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -124.918979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.918979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.918979 (E_RNA) where: Base-Base interactions energy: -54.311 where: short stacking energy: -46.939 Base-Backbone interact. energy: -0.016 local terms energy: -70.592113 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -240.832704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.832704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.832704 (E_RNA) where: Base-Base interactions energy: -136.855 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.240 local terms energy: -103.738520 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -333.500528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.500528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.500528 (E_RNA) where: Base-Base interactions energy: -221.795 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.415 local terms energy: -111.291097 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -255.501293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.501293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.501293 (E_RNA) where: Base-Base interactions energy: -139.374 where: short stacking energy: -96.306 Base-Backbone interact. energy: -0.075 local terms energy: -116.052112 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -214.974376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.974376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.974376 (E_RNA) where: Base-Base interactions energy: -135.822 where: short stacking energy: -67.789 Base-Backbone interact. energy: -0.899 local terms energy: -78.253314 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -5.478 tors. eta vs tors. theta energy: -7.813 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: 5 Temperature: 1.100000 Total energy: -220.689988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.689988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.689988 (E_RNA) where: Base-Base interactions energy: -117.384 where: short stacking energy: -70.770 Base-Backbone interact. energy: -0.106 local terms energy: -103.199655 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -179.004067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.004067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.004067 (E_RNA) where: Base-Base interactions energy: -104.327 where: short stacking energy: -70.145 Base-Backbone interact. energy: -0.350 local terms energy: -74.327224 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -211.469983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.469983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.469983 (E_RNA) where: Base-Base interactions energy: -123.678 where: short stacking energy: -69.378 Base-Backbone interact. energy: 0.598 local terms energy: -88.390078 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -181.987508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.987508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.987508 (E_RNA) where: Base-Base interactions energy: -102.966 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.433 local terms energy: -78.588069 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -10.109 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -132.526430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.526430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.526430 (E_RNA) where: Base-Base interactions energy: -55.718 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.235 local terms energy: -76.573202 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -9.907 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: 5 Temperature: 1.350000 Total energy: -132.533640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.533640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.533640 (E_RNA) where: Base-Base interactions energy: -75.530 where: short stacking energy: -38.182 Base-Backbone interact. energy: 0.153 local terms energy: -57.156419 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -358.874587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.874587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.874587 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -106.701 Base-Backbone interact. energy: -0.078 local terms energy: -114.373049 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -31.209 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -225.417786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.417786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.417786 (E_RNA) where: Base-Base interactions energy: -126.444 where: short stacking energy: -84.339 Base-Backbone interact. energy: -0.289 local terms energy: -98.685465 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -261.954101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.954101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.954101 (E_RNA) where: Base-Base interactions energy: -162.130 where: short stacking energy: -82.368 Base-Backbone interact. energy: -0.180 local terms energy: -99.644487 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -252.890138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.890138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.890138 (E_RNA) where: Base-Base interactions energy: -165.174 where: short stacking energy: -68.832 Base-Backbone interact. energy: -0.533 local terms energy: -87.182682 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -12.223 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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -193.092176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.092176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.092176 (E_RNA) where: Base-Base interactions energy: -106.661 where: short stacking energy: -75.960 Base-Backbone interact. energy: -0.373 local terms energy: -86.058674 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -204.461011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.461011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.461011 (E_RNA) where: Base-Base interactions energy: -111.005 where: short stacking energy: -67.617 Base-Backbone interact. energy: -0.475 local terms energy: -92.980399 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -7.725 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -182.711732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.711732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.711732 (E_RNA) where: Base-Base interactions energy: -106.900 where: short stacking energy: -62.402 Base-Backbone interact. energy: -0.100 local terms energy: -75.711395 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -10.415 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: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -156.809410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.809410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.809410 (E_RNA) where: Base-Base interactions energy: -93.708 where: short stacking energy: -47.204 Base-Backbone interact. energy: -0.741 local terms energy: -62.360542 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -142.342042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.342042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.342042 (E_RNA) where: Base-Base interactions energy: -56.180 where: short stacking energy: -56.180 Base-Backbone interact. energy: 0.873 local terms energy: -87.035488 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -135.240131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.240131 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -58.863 Base-Backbone interact. energy: -0.333 local terms energy: -76.043909 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -367.222668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.222668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.222668 (E_RNA) where: Base-Base interactions energy: -247.820 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.279 local terms energy: -119.123626 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -274.413566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.413566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.413566 (E_RNA) where: Base-Base interactions energy: -162.006 where: short stacking energy: -90.559 Base-Backbone interact. energy: -0.390 local terms energy: -112.016941 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -236.657045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.657045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.657045 (E_RNA) where: Base-Base interactions energy: -139.574 where: short stacking energy: -78.163 Base-Backbone interact. energy: -0.392 local terms energy: -96.690311 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -261.707498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.707498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.707498 (E_RNA) where: Base-Base interactions energy: -164.342 where: short stacking energy: -65.775 Base-Backbone interact. energy: 0.048 local terms energy: -97.414288 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.675 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: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -198.493611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.493611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.493611 (E_RNA) where: Base-Base interactions energy: -107.060 where: short stacking energy: -64.916 Base-Backbone interact. energy: -0.195 local terms energy: -91.238809 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -10.605 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -224.060676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.060676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.060676 (E_RNA) where: Base-Base interactions energy: -125.889 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.185 local terms energy: -97.986446 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -212.818513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.818513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.818513 (E_RNA) where: Base-Base interactions energy: -123.241 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.050 local terms energy: -89.527151 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -11.131 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: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -197.343101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.343101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.343101 (E_RNA) where: Base-Base interactions energy: -102.667 where: short stacking energy: -56.260 Base-Backbone interact. energy: -0.981 local terms energy: -93.695013 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -121.075783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.075783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.075783 (E_RNA) where: Base-Base interactions energy: -43.440 where: short stacking energy: -40.918 Base-Backbone interact. energy: 0.708 local terms energy: -78.343770 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -127.845758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.845758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.845758 (E_RNA) where: Base-Base interactions energy: -61.936 where: short stacking energy: -41.966 Base-Backbone interact. energy: -0.117 local terms energy: -65.793069 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -5.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -365.016404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.016404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.016404 (E_RNA) where: Base-Base interactions energy: -232.318 where: short stacking energy: -99.321 Base-Backbone interact. energy: -0.318 local terms energy: -132.379987 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -304.971645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.971645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.971645 (E_RNA) where: Base-Base interactions energy: -194.137 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.144 local terms energy: -110.690695 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -323.908809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.908809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.908809 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.282 local terms energy: -98.625896 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -256.030612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.030612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.030612 (E_RNA) where: Base-Base interactions energy: -147.830 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.625 local terms energy: -107.575176 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -21.039 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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -248.215706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.215706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.215706 (E_RNA) where: Base-Base interactions energy: -155.051 where: short stacking energy: -82.143 Base-Backbone interact. energy: -0.055 local terms energy: -93.109408 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -230.709635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.709635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.709635 (E_RNA) where: Base-Base interactions energy: -141.458 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.339 local terms energy: -88.913371 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -14.614 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: 8 Temperature: 1.200000 Total energy: -208.639049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.639049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.639049 (E_RNA) where: Base-Base interactions energy: -122.964 where: short stacking energy: -59.630 Base-Backbone interact. energy: -0.456 local terms energy: -85.218355 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -196.420217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.420217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.420217 (E_RNA) where: Base-Base interactions energy: -115.081 where: short stacking energy: -56.377 Base-Backbone interact. energy: -0.693 local terms energy: -80.645841 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -121.401796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.401796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.401796 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.041 local terms energy: -74.136229 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -111.231032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.231032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.231032 (E_RNA) where: Base-Base interactions energy: -50.018 where: short stacking energy: -29.397 Base-Backbone interact. energy: 0.112 local terms energy: -61.325133 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -366.731678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.731678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.731678 (E_RNA) where: Base-Base interactions energy: -237.605 where: short stacking energy: -112.678 Base-Backbone interact. energy: -0.491 local terms energy: -128.636125 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -323.787228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.787228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.787228 (E_RNA) where: Base-Base interactions energy: -221.859 where: short stacking energy: -92.964 Base-Backbone interact. energy: -0.491 local terms energy: -101.437848 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -26.800 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -299.605535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.605535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.605535 (E_RNA) where: Base-Base interactions energy: -190.217 where: short stacking energy: -98.699 Base-Backbone interact. energy: 0.216 local terms energy: -109.604574 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.934 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: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -269.188921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.188921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.188921 (E_RNA) where: Base-Base interactions energy: -159.012 where: short stacking energy: -92.575 Base-Backbone interact. energy: -0.093 local terms energy: -110.083217 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -226.487133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.487133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.487133 (E_RNA) where: Base-Base interactions energy: -143.056 where: short stacking energy: -59.827 Base-Backbone interact. energy: -0.754 local terms energy: -82.677334 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -232.986367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.986367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.986367 (E_RNA) where: Base-Base interactions energy: -137.578 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.469 local terms energy: -94.939382 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -239.840074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.840074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.840074 (E_RNA) where: Base-Base interactions energy: -154.006 where: short stacking energy: -85.786 Base-Backbone interact. energy: -0.338 local terms energy: -85.495746 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -111.060036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.060036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.060036 (E_RNA) where: Base-Base interactions energy: -51.356 where: short stacking energy: -48.737 Base-Backbone interact. energy: -0.122 local terms energy: -59.581858 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: 5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -119.735078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.735078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.735078 (E_RNA) where: Base-Base interactions energy: -48.669 where: short stacking energy: -32.894 Base-Backbone interact. energy: -0.419 local terms energy: -70.646718 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -112.959328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.959328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.959328 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -39.362 Base-Backbone interact. energy: 1.171 local terms energy: -69.903936 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -368.573018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.573018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.573018 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -109.338 Base-Backbone interact. energy: -0.002 local terms energy: -119.237425 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -326.136588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.136588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.136588 (E_RNA) where: Base-Base interactions energy: -230.207 where: short stacking energy: -91.296 Base-Backbone interact. energy: -0.501 local terms energy: -95.427879 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -22.055 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: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -309.931330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.931330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.931330 (E_RNA) where: Base-Base interactions energy: -212.815 where: short stacking energy: -94.280 Base-Backbone interact. energy: -0.703 local terms energy: -96.413858 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.009 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -276.258810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.258810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.258810 (E_RNA) where: Base-Base interactions energy: -174.820 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.184 local terms energy: -101.254345 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -23.269 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -267.486252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.486252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.486252 (E_RNA) where: Base-Base interactions energy: -164.437 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.221 local terms energy: -102.828069 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -225.700920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.700920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.700920 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -74.948 Base-Backbone interact. energy: -0.419 local terms energy: -87.287592 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -246.123701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.123701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.123701 (E_RNA) where: Base-Base interactions energy: -145.369 where: short stacking energy: -72.544 Base-Backbone interact. energy: -0.919 local terms energy: -99.836228 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -17.722 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -143.812668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.812668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.812668 (E_RNA) where: Base-Base interactions energy: -61.114 where: short stacking energy: -57.039 Base-Backbone interact. energy: -0.419 local terms energy: -82.280001 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -13.420 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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -121.106708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.106708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.106708 (E_RNA) where: Base-Base interactions energy: -46.385 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.280 local terms energy: -74.442080 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -145.210005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.210005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.210005 (E_RNA) where: Base-Base interactions energy: -60.935 where: short stacking energy: -45.047 Base-Backbone interact. energy: -0.020 local terms energy: -84.254639 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -9.882 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -371.597299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.597299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.597299 (E_RNA) where: Base-Base interactions energy: -253.632 where: short stacking energy: -111.500 Base-Backbone interact. energy: -0.397 local terms energy: -117.569138 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -327.951555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.951555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.951555 (E_RNA) where: Base-Base interactions energy: -212.171 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.230 local terms energy: -115.550642 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -341.903578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.903578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.903578 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -100.990 Base-Backbone interact. energy: -0.688 local terms energy: -94.163317 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -23.074 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -306.358002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.358002 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -91.879 Base-Backbone interact. energy: -0.310 local terms energy: -106.649600 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -251.279019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.279019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.279019 (E_RNA) where: Base-Base interactions energy: -155.474 where: short stacking energy: -74.570 Base-Backbone interact. energy: -0.386 local terms energy: -95.419634 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.023 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: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -267.074610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.074610 (E_RNA) where: Base-Base interactions energy: -172.494 where: short stacking energy: -73.275 Base-Backbone interact. energy: 0.866 local terms energy: -95.446606 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -15.760 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -189.023153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.023153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.023153 (E_RNA) where: Base-Base interactions energy: -93.749 where: short stacking energy: -63.313 Base-Backbone interact. energy: -1.707 local terms energy: -93.566870 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -8.246 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: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -139.971024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.971024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.971024 (E_RNA) where: Base-Base interactions energy: -62.111 where: short stacking energy: -44.777 Base-Backbone interact. energy: -0.262 local terms energy: -77.597692 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -117.866271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.866271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.866271 (E_RNA) where: Base-Base interactions energy: -48.357 where: short stacking energy: -45.931 Base-Backbone interact. energy: 2.259 local terms energy: -71.767931 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -122.231164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.231164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.231164 (E_RNA) where: Base-Base interactions energy: -48.887 where: short stacking energy: -36.809 Base-Backbone interact. energy: 0.007 local terms energy: -73.350676 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -361.951828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.951828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.951828 (E_RNA) where: Base-Base interactions energy: -246.279 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.125 local terms energy: -115.548666 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -330.703139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.703139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.703139 (E_RNA) where: Base-Base interactions energy: -214.962 where: short stacking energy: -100.297 Base-Backbone interact. energy: -0.022 local terms energy: -115.718300 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -28.054 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: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -336.150438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.150438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.150438 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.140 local terms energy: -96.209800 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -21.530 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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -325.557575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.557575 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -87.266 Base-Backbone interact. energy: -0.450 local terms energy: -106.137966 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -14.919 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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -244.625062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.625062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.625062 (E_RNA) where: Base-Base interactions energy: -143.427 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.241 local terms energy: -100.957231 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -304.969687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.969687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.969687 (E_RNA) where: Base-Base interactions energy: -202.461 where: short stacking energy: -88.457 Base-Backbone interact. energy: 0.006 local terms energy: -102.515270 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -181.869823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.869823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.869823 (E_RNA) where: Base-Base interactions energy: -90.775 where: short stacking energy: -55.304 Base-Backbone interact. energy: -0.187 local terms energy: -90.907564 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.082 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -132.424143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.424143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.424143 (E_RNA) where: Base-Base interactions energy: -53.843 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.095 local terms energy: -78.486422 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -140.312427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.312427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.312427 (E_RNA) where: Base-Base interactions energy: -69.421 where: short stacking energy: -54.763 Base-Backbone interact. energy: -0.183 local terms energy: -70.708065 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -4.008 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: 12 Temperature: 1.350000 Total energy: -110.634352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.634352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.634352 (E_RNA) where: Base-Base interactions energy: -43.190 where: short stacking energy: -34.773 Base-Backbone interact. energy: 0.760 local terms energy: -68.203884 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: 0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -370.168243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.168243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.168243 (E_RNA) where: Base-Base interactions energy: -251.204 where: short stacking energy: -110.377 Base-Backbone interact. energy: -0.054 local terms energy: -118.910370 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -320.195228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.195228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.195228 (E_RNA) where: Base-Base interactions energy: -217.313 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.596 local terms energy: -102.286055 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -314.872088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.872088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.872088 (E_RNA) where: Base-Base interactions energy: -207.191 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.203 local terms energy: -107.478193 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -325.402238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402238 (E_RNA) where: Base-Base interactions energy: -224.605 where: short stacking energy: -96.656 Base-Backbone interact. energy: 0.658 local terms energy: -101.454728 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -19.615 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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -261.126280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.126280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.126280 (E_RNA) where: Base-Base interactions energy: -157.087 where: short stacking energy: -86.726 Base-Backbone interact. energy: 0.827 local terms energy: -104.866519 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -311.954377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.954377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.954377 (E_RNA) where: Base-Base interactions energy: -206.261 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.604 local terms energy: -105.089280 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -24.445 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -163.308545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.308545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.308545 (E_RNA) where: Base-Base interactions energy: -73.491 where: short stacking energy: -51.966 Base-Backbone interact. energy: -0.552 local terms energy: -89.265792 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -15.059 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: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -153.723331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.723331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.723331 (E_RNA) where: Base-Base interactions energy: -78.808 where: short stacking energy: -38.902 Base-Backbone interact. energy: 0.002 local terms energy: -74.917471 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -11.148 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -125.974585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.974585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.974585 (E_RNA) where: Base-Base interactions energy: -58.857 where: short stacking energy: -53.198 Base-Backbone interact. energy: 0.019 local terms energy: -67.137087 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -123.601330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.601330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.601330 (E_RNA) where: Base-Base interactions energy: -51.415 where: short stacking energy: -40.651 Base-Backbone interact. energy: 1.507 local terms energy: -73.693466 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -370.666068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666068 (E_RNA) where: Base-Base interactions energy: -248.666 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.033 local terms energy: -121.967910 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -17.430 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -333.027030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.027030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.027030 (E_RNA) where: Base-Base interactions energy: -233.883 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.660 local terms energy: -98.483439 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -328.454101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.454101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.454101 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.001 local terms energy: -111.081268 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -298.086756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.086756 (E_RNA) where: Base-Base interactions energy: -188.433 where: short stacking energy: -88.958 Base-Backbone interact. energy: -1.001 local terms energy: -108.652386 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -19.999 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: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -324.612439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.612439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.612439 (E_RNA) where: Base-Base interactions energy: -219.431 where: short stacking energy: -100.352 Base-Backbone interact. energy: -0.338 local terms energy: -104.843520 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -226.371566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.371566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.371566 (E_RNA) where: Base-Base interactions energy: -141.438 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.235 local terms energy: -84.698550 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -183.141988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.141988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.141988 (E_RNA) where: Base-Base interactions energy: -99.778 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.377 local terms energy: -82.986795 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -144.523843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.523843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.523843 (E_RNA) where: Base-Base interactions energy: -58.073 where: short stacking energy: -50.456 Base-Backbone interact. energy: 1.578 local terms energy: -88.028738 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -115.270889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.270889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.270889 (E_RNA) where: Base-Base interactions energy: -44.829 where: short stacking energy: -35.487 Base-Backbone interact. energy: 0.514 local terms energy: -70.955795 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -124.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.249097 (E_RNA) where: Base-Base interactions energy: -49.967 where: short stacking energy: -48.923 Base-Backbone interact. energy: 0.138 local terms energy: -74.420218 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -363.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.290862 (E_RNA) where: Base-Base interactions energy: -238.963 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.010 local terms energy: -124.317367 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -345.197972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.197972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.197972 (E_RNA) where: Base-Base interactions energy: -235.785 where: short stacking energy: -100.698 Base-Backbone interact. energy: -1.867 local terms energy: -107.546045 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -303.880102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.880102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.880102 (E_RNA) where: Base-Base interactions energy: -195.126 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.007 local terms energy: -108.746912 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -330.551728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.551728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.551728 (E_RNA) where: Base-Base interactions energy: -221.071 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.342 local terms energy: -109.138151 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -11.249 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -304.529205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.529205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.529205 (E_RNA) where: Base-Base interactions energy: -201.236 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.332 local terms energy: -102.962080 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -230.957455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.957455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.957455 (E_RNA) where: Base-Base interactions energy: -133.461 where: short stacking energy: -63.345 Base-Backbone interact. energy: 1.361 local terms energy: -98.857676 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -232.496900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.496900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.496900 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -72.674 Base-Backbone interact. energy: 0.933 local terms energy: -89.400599 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -16.815 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: 15 Temperature: 1.250000 Total energy: -170.291213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.291213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.291213 (E_RNA) where: Base-Base interactions energy: -79.917 where: short stacking energy: -36.313 Base-Backbone interact. energy: -1.054 local terms energy: -89.320309 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -118.758308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.758308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.758308 (E_RNA) where: Base-Base interactions energy: -47.834 where: short stacking energy: -42.174 Base-Backbone interact. energy: -0.357 local terms energy: -70.568131 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -150.999524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.999524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.999524 (E_RNA) where: Base-Base interactions energy: -78.393 where: short stacking energy: -29.158 Base-Backbone interact. energy: -0.703 local terms energy: -71.903985 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -363.264411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.264411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.264411 (E_RNA) where: Base-Base interactions energy: -239.965 where: short stacking energy: -114.745 Base-Backbone interact. energy: -0.078 local terms energy: -123.221449 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -342.975593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.975593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.975593 (E_RNA) where: Base-Base interactions energy: -222.402 where: short stacking energy: -96.989 Base-Backbone interact. energy: -1.230 local terms energy: -119.343379 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -348.855654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.855654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.855654 (E_RNA) where: Base-Base interactions energy: -238.224 where: short stacking energy: -112.496 Base-Backbone interact. energy: -0.504 local terms energy: -110.127666 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -291.740187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.740187 (E_RNA) where: Base-Base interactions energy: -188.745 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.197 local terms energy: -102.797416 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -21.516 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: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -299.937571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.937571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.937571 (E_RNA) where: Base-Base interactions energy: -202.638 where: short stacking energy: -85.716 Base-Backbone interact. energy: -0.213 local terms energy: -97.085781 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -248.234092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.234092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.234092 (E_RNA) where: Base-Base interactions energy: -160.687 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.544 local terms energy: -87.002850 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -213.010766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.010766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.010766 (E_RNA) where: Base-Base interactions energy: -119.387 where: short stacking energy: -70.238 Base-Backbone interact. energy: -1.479 local terms energy: -92.144043 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -11.075 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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -176.847922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.847922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.847922 (E_RNA) where: Base-Base interactions energy: -99.910 where: short stacking energy: -48.488 Base-Backbone interact. energy: -0.376 local terms energy: -76.562153 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -171.519075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.519075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.519075 (E_RNA) where: Base-Base interactions energy: -94.141 where: short stacking energy: -47.809 Base-Backbone interact. energy: 0.480 local terms energy: -77.858697 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -136.086610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.086610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.086610 (E_RNA) where: Base-Base interactions energy: -61.690 where: short stacking energy: -39.989 Base-Backbone interact. energy: 1.177 local terms energy: -75.573949 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -373.216116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.216116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.216116 (E_RNA) where: Base-Base interactions energy: -244.749 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.064 local terms energy: -128.403869 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -346.617363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.617363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.617363 (E_RNA) where: Base-Base interactions energy: -227.461 where: short stacking energy: -106.424 Base-Backbone interact. energy: 0.428 local terms energy: -119.584878 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -354.131842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.131842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.131842 (E_RNA) where: Base-Base interactions energy: -242.614 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.016 local terms energy: -111.501876 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -30.236 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -305.632916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.632916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.632916 (E_RNA) where: Base-Base interactions energy: -202.317 where: short stacking energy: -100.230 Base-Backbone interact. energy: -0.462 local terms energy: -102.854130 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -291.378941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.378941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.378941 (E_RNA) where: Base-Base interactions energy: -206.240 where: short stacking energy: -100.717 Base-Backbone interact. energy: 0.129 local terms energy: -85.268461 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -199.660911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.660911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.660911 (E_RNA) where: Base-Base interactions energy: -108.504 where: short stacking energy: -57.076 Base-Backbone interact. energy: 0.799 local terms energy: -91.956090 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -222.866468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866468 (E_RNA) where: Base-Base interactions energy: -133.846 where: short stacking energy: -83.941 Base-Backbone interact. energy: 0.713 local terms energy: -89.733490 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -212.926380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.926380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.926380 (E_RNA) where: Base-Base interactions energy: -127.209 where: short stacking energy: -68.093 Base-Backbone interact. energy: -0.180 local terms energy: -85.537669 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -128.650009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.650009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.650009 (E_RNA) where: Base-Base interactions energy: -57.439 where: short stacking energy: -57.439 Base-Backbone interact. energy: -0.606 local terms energy: -70.604160 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -110.333078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.333078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.333078 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -43.977 Base-Backbone interact. energy: -0.284 local terms energy: -66.072509 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -360.856694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.856694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.856694 (E_RNA) where: Base-Base interactions energy: -238.989 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.116 local terms energy: -121.752136 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -18.935 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -339.007212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.007212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.007212 (E_RNA) where: Base-Base interactions energy: -219.721 where: short stacking energy: -103.044 Base-Backbone interact. energy: -1.045 local terms energy: -118.240309 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -20.119 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -349.574025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.574025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.574025 (E_RNA) where: Base-Base interactions energy: -236.249 where: short stacking energy: -105.823 Base-Backbone interact. energy: -0.753 local terms energy: -112.571723 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -28.097 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: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -276.799824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.799824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.799824 (E_RNA) where: Base-Base interactions energy: -169.911 where: short stacking energy: -76.182 Base-Backbone interact. energy: -0.186 local terms energy: -106.702731 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -14.654 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: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -249.957819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.957819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.957819 (E_RNA) where: Base-Base interactions energy: -153.534 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.303 local terms energy: -96.120219 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -20.846 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: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -197.377851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.377851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.377851 (E_RNA) where: Base-Base interactions energy: -114.825 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.412 local terms energy: -82.140959 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -7.008 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: 18 Temperature: 1.200000 Total energy: -211.194612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.194612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.194612 (E_RNA) where: Base-Base interactions energy: -125.389 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.683 local terms energy: -85.122649 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -199.685063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.685063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.685063 (E_RNA) where: Base-Base interactions energy: -118.025 where: short stacking energy: -48.576 Base-Backbone interact. energy: 0.583 local terms energy: -82.243665 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -112.424382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.424382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.424382 (E_RNA) where: Base-Base interactions energy: -42.288 where: short stacking energy: -42.288 Base-Backbone interact. energy: 0.537 local terms energy: -70.672922 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -118.633573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.633573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.633573 (E_RNA) where: Base-Base interactions energy: -47.882 where: short stacking energy: -44.652 Base-Backbone interact. energy: -0.232 local terms energy: -70.520087 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -371.560250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.560250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.560250 (E_RNA) where: Base-Base interactions energy: -252.435 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.750 local terms energy: -118.375316 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -28.800 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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -352.633614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.633614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.633614 (E_RNA) where: Base-Base interactions energy: -239.666 where: short stacking energy: -97.338 Base-Backbone interact. energy: -0.119 local terms energy: -112.848012 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -324.896780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.896780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.896780 (E_RNA) where: Base-Base interactions energy: -215.702 where: short stacking energy: -97.005 Base-Backbone interact. energy: -1.434 local terms energy: -107.760865 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -307.507139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.507139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.507139 (E_RNA) where: Base-Base interactions energy: -196.971 where: short stacking energy: -93.778 Base-Backbone interact. energy: -0.424 local terms energy: -110.112493 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -24.113 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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -278.753654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.753654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.753654 (E_RNA) where: Base-Base interactions energy: -187.392 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.214 local terms energy: -91.148066 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -220.597604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.597604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.597604 (E_RNA) where: Base-Base interactions energy: -132.431 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.326 local terms energy: -87.840797 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -240.051752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.051752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.051752 (E_RNA) where: Base-Base interactions energy: -149.023 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.267 local terms energy: -90.761652 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -197.791840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.791840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.791840 (E_RNA) where: Base-Base interactions energy: -110.205 where: short stacking energy: -53.890 Base-Backbone interact. energy: -0.288 local terms energy: -87.299128 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -16.868 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: 19 Temperature: 1.300000 Total energy: -140.512117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.512117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.512117 (E_RNA) where: Base-Base interactions energy: -71.883 where: short stacking energy: -51.095 Base-Backbone interact. energy: -0.230 local terms energy: -68.399614 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -124.060056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.060056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.060056 (E_RNA) where: Base-Base interactions energy: -45.252 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.824 local terms energy: -77.984122 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -374.514711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.514711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.514711 (E_RNA) where: Base-Base interactions energy: -251.094 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.195 local terms energy: -123.225834 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -366.921895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.921895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.921895 (E_RNA) where: Base-Base interactions energy: -249.011 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.272 local terms energy: -117.639039 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -342.511316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.511316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.511316 (E_RNA) where: Base-Base interactions energy: -220.113 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.782 local terms energy: -121.616334 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.860 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -316.846832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.846832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.846832 (E_RNA) where: Base-Base interactions energy: -202.171 where: short stacking energy: -97.160 Base-Backbone interact. energy: -0.531 local terms energy: -114.144958 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -295.895075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.895075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.895075 (E_RNA) where: Base-Base interactions energy: -201.878 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.165 local terms energy: -93.851730 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -20.442 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -211.132654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.132654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.132654 (E_RNA) where: Base-Base interactions energy: -117.940 where: short stacking energy: -80.730 Base-Backbone interact. energy: -0.123 local terms energy: -93.069864 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -224.160294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.160294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.160294 (E_RNA) where: Base-Base interactions energy: -131.562 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.263 local terms energy: -92.336074 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -16.984 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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -232.886422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.886422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.886422 (E_RNA) where: Base-Base interactions energy: -139.075 where: short stacking energy: -64.578 Base-Backbone interact. energy: 1.680 local terms energy: -95.490884 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -126.389461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.389461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.389461 (E_RNA) where: Base-Base interactions energy: -44.360 where: short stacking energy: -34.732 Base-Backbone interact. energy: -0.100 local terms energy: -81.929790 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -120.385917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385917 (E_RNA) where: Base-Base interactions energy: -65.432 where: short stacking energy: -42.488 Base-Backbone interact. energy: -0.227 local terms energy: -54.726492 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -1.235 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -360.280021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.280021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.280021 (E_RNA) where: Base-Base interactions energy: -240.489 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.214 local terms energy: -119.577169 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -360.512949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.512949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.512949 (E_RNA) where: Base-Base interactions energy: -250.305 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.111 local terms energy: -110.096348 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -12.820 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: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -334.169196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.169196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.169196 (E_RNA) where: Base-Base interactions energy: -225.361 where: short stacking energy: -100.661 Base-Backbone interact. energy: 0.411 local terms energy: -109.219088 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -26.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -298.400506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.400506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.400506 (E_RNA) where: Base-Base interactions energy: -200.345 where: short stacking energy: -75.757 Base-Backbone interact. energy: 0.077 local terms energy: -98.131961 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -321.435303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.435303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.435303 (E_RNA) where: Base-Base interactions energy: -209.867 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.111 local terms energy: -111.457808 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -236.229181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.229181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.229181 (E_RNA) where: Base-Base interactions energy: -147.086 where: short stacking energy: -64.220 Base-Backbone interact. energy: -0.078 local terms energy: -89.065233 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -204.208869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.208869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.208869 (E_RNA) where: Base-Base interactions energy: -126.969 where: short stacking energy: -59.599 Base-Backbone interact. energy: 0.867 local terms energy: -78.106774 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -11.117 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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -193.280834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.280834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.280834 (E_RNA) where: Base-Base interactions energy: -107.105 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.019 local terms energy: -86.156453 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -15.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -133.089378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.089378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.089378 (E_RNA) where: Base-Base interactions energy: -59.175 where: short stacking energy: -47.188 Base-Backbone interact. energy: 1.003 local terms energy: -74.917713 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -7.356 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: 21 Temperature: 1.350000 Total energy: -111.189691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.189691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.189691 (E_RNA) where: Base-Base interactions energy: -51.398 where: short stacking energy: -31.648 Base-Backbone interact. energy: -0.288 local terms energy: -59.503014 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -367.146137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.146137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.146137 (E_RNA) where: Base-Base interactions energy: -253.179 where: short stacking energy: -104.828 Base-Backbone interact. energy: -0.387 local terms energy: -113.579550 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -356.831137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.831137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.831137 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -106.679 Base-Backbone interact. energy: 1.594 local terms energy: -117.788936 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -31.045 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: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -313.693082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.693082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.693082 (E_RNA) where: Base-Base interactions energy: -207.798 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.514 local terms energy: -105.380828 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -17.665 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -314.712951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.712951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.712951 (E_RNA) where: Base-Base interactions energy: -211.756 where: short stacking energy: -98.962 Base-Backbone interact. energy: -0.132 local terms energy: -102.825553 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -320.483596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.483596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.483596 (E_RNA) where: Base-Base interactions energy: -202.080 where: short stacking energy: -97.711 Base-Backbone interact. energy: -0.385 local terms energy: -118.018891 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -17.392 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -244.294750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.294750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.294750 (E_RNA) where: Base-Base interactions energy: -159.868 where: short stacking energy: -80.058 Base-Backbone interact. energy: -0.438 local terms energy: -83.989027 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -206.138011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.138011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.138011 (E_RNA) where: Base-Base interactions energy: -123.739 where: short stacking energy: -65.082 Base-Backbone interact. energy: -0.173 local terms energy: -82.226421 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -212.395655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.395655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.395655 (E_RNA) where: Base-Base interactions energy: -131.994 where: short stacking energy: -62.857 Base-Backbone interact. energy: 0.057 local terms energy: -80.459397 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -118.226479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.226479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.226479 (E_RNA) where: Base-Base interactions energy: -51.794 where: short stacking energy: -33.447 Base-Backbone interact. energy: -0.255 local terms energy: -66.178180 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -118.630004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.630004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.630004 (E_RNA) where: Base-Base interactions energy: -45.168 where: short stacking energy: -35.766 Base-Backbone interact. energy: 0.034 local terms energy: -73.495835 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -358.789223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.789223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.789223 (E_RNA) where: Base-Base interactions energy: -253.638 where: short stacking energy: -100.509 Base-Backbone interact. energy: 0.302 local terms energy: -105.452761 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -351.846127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.846127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.846127 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -105.517 Base-Backbone interact. energy: 0.436 local terms energy: -113.151756 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -314.577023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.577023 (E_RNA) where: Base-Base interactions energy: -201.652 where: short stacking energy: -85.512 Base-Backbone interact. energy: -0.489 local terms energy: -112.435902 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.100 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: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -310.756205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.756205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.756205 (E_RNA) where: Base-Base interactions energy: -201.283 where: short stacking energy: -102.819 Base-Backbone interact. energy: 0.764 local terms energy: -110.236774 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -288.068077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.068077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.068077 (E_RNA) where: Base-Base interactions energy: -199.969 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.024 local terms energy: -88.075499 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -192.117214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.117214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.117214 (E_RNA) where: Base-Base interactions energy: -105.350 where: short stacking energy: -60.434 Base-Backbone interact. energy: 0.264 local terms energy: -87.031223 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -216.127334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.127334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.127334 (E_RNA) where: Base-Base interactions energy: -132.942 where: short stacking energy: -61.443 Base-Backbone interact. energy: 0.124 local terms energy: -83.309771 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -11.925 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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -148.006118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.006118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.006118 (E_RNA) where: Base-Base interactions energy: -77.807 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.734 local terms energy: -69.464774 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -4.533 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: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -218.786323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.786323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.786323 (E_RNA) where: Base-Base interactions energy: -135.891 where: short stacking energy: -71.365 Base-Backbone interact. energy: -0.091 local terms energy: -82.804268 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -120.240915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.240915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.240915 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -49.538 Base-Backbone interact. energy: -0.139 local terms energy: -69.059956 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -7.017 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -364.337795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.337795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.337795 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -106.140 Base-Backbone interact. energy: -0.336 local terms energy: -116.895857 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.494 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -365.169912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.169912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.169912 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.857 local terms energy: -118.714795 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -327.593631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.593631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.593631 (E_RNA) where: Base-Base interactions energy: -214.572 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.227 local terms energy: -112.794487 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -30.824 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -321.206191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.206191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.206191 (E_RNA) where: Base-Base interactions energy: -212.819 where: short stacking energy: -93.650 Base-Backbone interact. energy: 0.184 local terms energy: -108.571878 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -23.770 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -297.921278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.921278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.921278 (E_RNA) where: Base-Base interactions energy: -192.086 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.689 local terms energy: -105.146574 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -207.221468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.221468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.221468 (E_RNA) where: Base-Base interactions energy: -114.537 where: short stacking energy: -63.614 Base-Backbone interact. energy: -0.261 local terms energy: -92.423466 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -218.305560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.305560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.305560 (E_RNA) where: Base-Base interactions energy: -131.285 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.269 local terms energy: -86.751334 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -152.978465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.978465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.978465 (E_RNA) where: Base-Base interactions energy: -91.466 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.420 local terms energy: -61.091814 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: 0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -190.414222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.414222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.414222 (E_RNA) where: Base-Base interactions energy: -107.707 where: short stacking energy: -57.630 Base-Backbone interact. energy: -1.068 local terms energy: -81.640185 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -108.638565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.638565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.638565 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.407 local terms energy: -67.900293 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -365.343631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.343631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.343631 (E_RNA) where: Base-Base interactions energy: -245.915 where: short stacking energy: -106.586 Base-Backbone interact. energy: -0.924 local terms energy: -118.504650 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -359.343627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.343627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.343627 (E_RNA) where: Base-Base interactions energy: -242.226 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.092 local terms energy: -117.026001 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -329.053596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.053596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.053596 (E_RNA) where: Base-Base interactions energy: -211.620 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.410 local terms energy: -117.023483 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -314.621179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.621179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.621179 (E_RNA) where: Base-Base interactions energy: -207.682 where: short stacking energy: -91.661 Base-Backbone interact. energy: 2.790 local terms energy: -109.729192 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.924 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: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -257.807195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.807195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.807195 (E_RNA) where: Base-Base interactions energy: -162.558 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.339 local terms energy: -94.910247 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -19.030 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: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -237.317333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.317333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.317333 (E_RNA) where: Base-Base interactions energy: -158.971 where: short stacking energy: -71.644 Base-Backbone interact. energy: -0.674 local terms energy: -77.672723 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -205.598738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.598738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.598738 (E_RNA) where: Base-Base interactions energy: -123.551 where: short stacking energy: -61.145 Base-Backbone interact. energy: 0.018 local terms energy: -82.065799 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -212.150321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.150321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.150321 (E_RNA) where: Base-Base interactions energy: -144.115 where: short stacking energy: -56.580 Base-Backbone interact. energy: -0.473 local terms energy: -67.561988 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -6.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -159.099630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.099630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.099630 (E_RNA) where: Base-Base interactions energy: -77.879 where: short stacking energy: -43.390 Base-Backbone interact. energy: 0.540 local terms energy: -81.760980 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -5.489 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: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -115.377807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.377807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.377807 (E_RNA) where: Base-Base interactions energy: -44.336 where: short stacking energy: -39.607 Base-Backbone interact. energy: -1.433 local terms energy: -69.609063 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -9.070 flat angles P-C4'-P energy: -18.534 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -360.530494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.530494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.530494 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -102.818 Base-Backbone interact. energy: 0.540 local terms energy: -116.742129 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -350.645266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.645266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.645266 (E_RNA) where: Base-Base interactions energy: -238.091 where: short stacking energy: -101.258 Base-Backbone interact. energy: -0.205 local terms energy: -112.349139 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -22.132 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -325.884727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.884727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.884727 (E_RNA) where: Base-Base interactions energy: -214.809 where: short stacking energy: -89.450 Base-Backbone interact. energy: 1.345 local terms energy: -112.420226 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -312.267454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.267454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.267454 (E_RNA) where: Base-Base interactions energy: -211.826 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.506 local terms energy: -99.935663 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -246.476874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.476874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.476874 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.116 local terms energy: -101.742737 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -19.868 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -286.512819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.512819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.512819 (E_RNA) where: Base-Base interactions energy: -190.316 where: short stacking energy: -86.458 Base-Backbone interact. energy: -1.238 local terms energy: -94.959045 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -14.759 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: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -201.355991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.355991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.355991 (E_RNA) where: Base-Base interactions energy: -120.516 where: short stacking energy: -58.726 Base-Backbone interact. energy: 1.760 local terms energy: -82.600133 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -217.903756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.903756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.903756 (E_RNA) where: Base-Base interactions energy: -137.553 where: short stacking energy: -70.718 Base-Backbone interact. energy: -0.550 local terms energy: -79.800140 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -116.958194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.958194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.958194 (E_RNA) where: Base-Base interactions energy: -46.542 where: short stacking energy: -44.633 Base-Backbone interact. energy: -1.474 local terms energy: -68.942217 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -171.065177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.065177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.065177 (E_RNA) where: Base-Base interactions energy: -100.137 where: short stacking energy: -69.201 Base-Backbone interact. energy: -0.262 local terms energy: -70.666128 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -364.041186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.041186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.041186 (E_RNA) where: Base-Base interactions energy: -257.282 where: short stacking energy: -101.518 Base-Backbone interact. energy: -0.196 local terms energy: -106.563255 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -357.568410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.568410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.568410 (E_RNA) where: Base-Base interactions energy: -241.531 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.449 local terms energy: -115.588344 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -326.724027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.724027 (E_RNA) where: Base-Base interactions energy: -209.934 where: short stacking energy: -106.390 Base-Backbone interact. energy: 1.216 local terms energy: -118.005871 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -14.525 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -318.972716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.972716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972716 (E_RNA) where: Base-Base interactions energy: -209.666 where: short stacking energy: -105.810 Base-Backbone interact. energy: 4.200 local terms energy: -113.506369 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.734 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -238.837146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.837146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.837146 (E_RNA) where: Base-Base interactions energy: -149.965 where: short stacking energy: -76.987 Base-Backbone interact. energy: -0.112 local terms energy: -88.760626 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -14.557 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -286.541765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.541765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.541765 (E_RNA) where: Base-Base interactions energy: -181.678 where: short stacking energy: -93.652 Base-Backbone interact. energy: -0.102 local terms energy: -104.761623 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -237.170162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.170162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.170162 (E_RNA) where: Base-Base interactions energy: -144.398 where: short stacking energy: -71.113 Base-Backbone interact. energy: -0.095 local terms energy: -92.677061 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -198.609790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.609790 (E_RNA) where: Base-Base interactions energy: -118.245 where: short stacking energy: -53.442 Base-Backbone interact. energy: 0.405 local terms energy: -80.769475 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -119.551662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.551662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.551662 (E_RNA) where: Base-Base interactions energy: -48.509 where: short stacking energy: -43.433 Base-Backbone interact. energy: 0.543 local terms energy: -71.585856 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -7.755 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -152.413094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.413094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.413094 (E_RNA) where: Base-Base interactions energy: -74.019 where: short stacking energy: -40.602 Base-Backbone interact. energy: -0.452 local terms energy: -77.941782 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -7.361 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -366.414206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.414206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.414206 (E_RNA) where: Base-Base interactions energy: -254.110 where: short stacking energy: -98.496 Base-Backbone interact. energy: -0.057 local terms energy: -112.247009 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -14.213 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: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -357.818480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.818480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.818480 (E_RNA) where: Base-Base interactions energy: -246.454 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.061 local terms energy: -111.303676 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -29.377 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: 28 Temperature: 1.000000 Total energy: -339.269392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.269392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.269392 (E_RNA) where: Base-Base interactions energy: -238.419 where: short stacking energy: -104.608 Base-Backbone interact. energy: 1.415 local terms energy: -102.265849 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -28.946 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -307.781209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.781209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.781209 (E_RNA) where: Base-Base interactions energy: -197.741 where: short stacking energy: -99.235 Base-Backbone interact. energy: -0.320 local terms energy: -109.720408 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -275.597944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.597944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.597944 (E_RNA) where: Base-Base interactions energy: -172.697 where: short stacking energy: -86.416 Base-Backbone interact. energy: -0.162 local terms energy: -102.738445 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -251.003400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.003400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.003400 (E_RNA) where: Base-Base interactions energy: -163.917 where: short stacking energy: -80.969 Base-Backbone interact. energy: 0.926 local terms energy: -88.012994 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -13.731 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -251.088502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.088502 (E_RNA) where: Base-Base interactions energy: -161.749 where: short stacking energy: -73.387 Base-Backbone interact. energy: -0.027 local terms energy: -89.313002 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -215.991239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.991239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.991239 (E_RNA) where: Base-Base interactions energy: -132.722 where: short stacking energy: -64.970 Base-Backbone interact. energy: 2.293 local terms energy: -85.561788 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -15.188 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: 28 Temperature: 1.300000 Total energy: -120.675375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.675375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.675375 (E_RNA) where: Base-Base interactions energy: -42.192 where: short stacking energy: -38.288 Base-Backbone interact. energy: -0.229 local terms energy: -78.253600 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -113.016588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.016588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.016588 (E_RNA) where: Base-Base interactions energy: -60.869 where: short stacking energy: -49.237 Base-Backbone interact. energy: -0.173 local terms energy: -51.975008 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -372.205991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.205991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.205991 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.656 local terms energy: -116.864158 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -358.822015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.822015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.822015 (E_RNA) where: Base-Base interactions energy: -231.075 where: short stacking energy: -105.385 Base-Backbone interact. energy: -1.520 local terms energy: -126.227154 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -348.022329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022329 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -108.891 Base-Backbone interact. energy: -0.361 local terms energy: -117.131849 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -308.627188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.627188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.627188 (E_RNA) where: Base-Base interactions energy: -195.054 where: short stacking energy: -92.064 Base-Backbone interact. energy: -0.293 local terms energy: -113.279709 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -278.924963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.924963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.924963 (E_RNA) where: Base-Base interactions energy: -186.945 where: short stacking energy: -89.918 Base-Backbone interact. energy: -0.296 local terms energy: -91.683736 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -277.787079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.787079 (E_RNA) where: Base-Base interactions energy: -171.157 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.917 local terms energy: -105.712645 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -255.109008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.109008 (E_RNA) where: Base-Base interactions energy: -156.287 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.188 local terms energy: -98.634102 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -203.256640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.256640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.256640 (E_RNA) where: Base-Base interactions energy: -114.100 where: short stacking energy: -70.660 Base-Backbone interact. energy: -0.422 local terms energy: -88.734378 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -117.660570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.660570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.660570 (E_RNA) where: Base-Base interactions energy: -48.402 where: short stacking energy: -31.715 Base-Backbone interact. energy: 0.352 local terms energy: -69.610135 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -121.027819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.027819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.027819 (E_RNA) where: Base-Base interactions energy: -39.706 where: short stacking energy: -39.706 Base-Backbone interact. energy: -0.277 local terms energy: -81.043969 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -364.072314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.072314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.072314 (E_RNA) where: Base-Base interactions energy: -244.121 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.908 local terms energy: -119.043082 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -352.970456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.970456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.970456 (E_RNA) where: Base-Base interactions energy: -238.477 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.215 local terms energy: -114.277777 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -343.053488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.053488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.053488 (E_RNA) where: Base-Base interactions energy: -225.070 where: short stacking energy: -114.562 Base-Backbone interact. energy: -1.921 local terms energy: -116.062311 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -323.747597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.747597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.747597 (E_RNA) where: Base-Base interactions energy: -218.959 where: short stacking energy: -85.272 Base-Backbone interact. energy: -1.026 local terms energy: -103.762620 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -292.045505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.045505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.045505 (E_RNA) where: Base-Base interactions energy: -193.678 where: short stacking energy: -86.566 Base-Backbone interact. energy: -0.221 local terms energy: -98.145955 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.124 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: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -262.439789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.439789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.439789 (E_RNA) where: Base-Base interactions energy: -168.096 where: short stacking energy: -84.896 Base-Backbone interact. energy: -0.062 local terms energy: -94.282249 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -236.010198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.010198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.010198 (E_RNA) where: Base-Base interactions energy: -143.782 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.251 local terms energy: -91.977338 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -183.370759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.370759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.370759 (E_RNA) where: Base-Base interactions energy: -100.745 where: short stacking energy: -58.924 Base-Backbone interact. energy: -0.622 local terms energy: -82.003552 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -116.736065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.736065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.736065 (E_RNA) where: Base-Base interactions energy: -33.461 where: short stacking energy: -33.390 Base-Backbone interact. energy: -0.401 local terms energy: -82.874398 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -144.825157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.825157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.825157 (E_RNA) where: Base-Base interactions energy: -79.940 where: short stacking energy: -47.469 Base-Backbone interact. energy: -0.051 local terms energy: -64.833826 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -366.494033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.494033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.494033 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -98.873 Base-Backbone interact. energy: 1.123 local terms energy: -108.031530 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -343.702863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.702863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.702863 (E_RNA) where: Base-Base interactions energy: -221.078 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.409 local terms energy: -122.216048 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -30.904 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: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -351.470496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.470496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.470496 (E_RNA) where: Base-Base interactions energy: -243.486 where: short stacking energy: -109.258 Base-Backbone interact. energy: -0.139 local terms energy: -107.845448 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.480 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -315.914468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.914468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.914468 (E_RNA) where: Base-Base interactions energy: -205.572 where: short stacking energy: -98.816 Base-Backbone interact. energy: -0.209 local terms energy: -110.133911 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -28.802 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -308.718207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.718207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.718207 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.368 local terms energy: -110.952305 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -265.949869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.949869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.949869 (E_RNA) where: Base-Base interactions energy: -168.575 where: short stacking energy: -68.798 Base-Backbone interact. energy: -0.342 local terms energy: -97.032874 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -255.924583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.924583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.924583 (E_RNA) where: Base-Base interactions energy: -150.248 where: short stacking energy: -69.773 Base-Backbone interact. energy: -0.323 local terms energy: -105.353265 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -193.029171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.029171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.029171 (E_RNA) where: Base-Base interactions energy: -111.608 where: short stacking energy: -72.272 Base-Backbone interact. energy: -0.458 local terms energy: -80.963600 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -8.960 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: 31 Temperature: 1.300000 Total energy: -118.007789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.007789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.007789 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -41.576 Base-Backbone interact. energy: -0.502 local terms energy: -71.684534 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -135.882922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.882922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.882922 (E_RNA) where: Base-Base interactions energy: -59.267 where: short stacking energy: -35.556 Base-Backbone interact. energy: -0.207 local terms energy: -76.408240 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -375.126303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.126303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.126303 (E_RNA) where: Base-Base interactions energy: -252.489 where: short stacking energy: -94.652 Base-Backbone interact. energy: -0.403 local terms energy: -122.234671 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -17.439 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -351.602664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.602664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.602664 (E_RNA) where: Base-Base interactions energy: -229.806 where: short stacking energy: -117.723 Base-Backbone interact. energy: -1.374 local terms energy: -120.422899 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -358.860603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.860603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.860603 (E_RNA) where: Base-Base interactions energy: -242.166 where: short stacking energy: -104.615 Base-Backbone interact. energy: -1.076 local terms energy: -115.618848 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -304.083665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.083665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.083665 (E_RNA) where: Base-Base interactions energy: -202.667 where: short stacking energy: -88.829 Base-Backbone interact. energy: -0.910 local terms energy: -100.507247 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -279.413148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.413148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.413148 (E_RNA) where: Base-Base interactions energy: -172.208 where: short stacking energy: -98.888 Base-Backbone interact. energy: -0.205 local terms energy: -106.999739 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -252.003058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.003058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.003058 (E_RNA) where: Base-Base interactions energy: -152.740 where: short stacking energy: -68.372 Base-Backbone interact. energy: 0.172 local terms energy: -99.434816 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -242.240117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.240117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.240117 (E_RNA) where: Base-Base interactions energy: -155.391 where: short stacking energy: -69.786 Base-Backbone interact. energy: -0.250 local terms energy: -86.599286 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -207.347294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.347294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.347294 (E_RNA) where: Base-Base interactions energy: -127.658 where: short stacking energy: -65.665 Base-Backbone interact. energy: 0.253 local terms energy: -79.942620 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -123.106197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.106197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.106197 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -41.269 Base-Backbone interact. energy: -0.080 local terms energy: -68.186506 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -120.354891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.354891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.354891 (E_RNA) where: Base-Base interactions energy: -53.140 where: short stacking energy: -46.828 Base-Backbone interact. energy: -0.127 local terms energy: -67.088024 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -370.242796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.242796 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -106.034 Base-Backbone interact. energy: -0.040 local terms energy: -119.478243 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -29.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -363.081456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.081456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.081456 (E_RNA) where: Base-Base interactions energy: -242.879 where: short stacking energy: -103.739 Base-Backbone interact. energy: -0.887 local terms energy: -119.315941 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -25.254 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: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -341.720727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.720727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720727 (E_RNA) where: Base-Base interactions energy: -219.782 where: short stacking energy: -106.739 Base-Backbone interact. energy: -1.060 local terms energy: -120.878469 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -30.576 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -274.280382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.280382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.280382 (E_RNA) where: Base-Base interactions energy: -177.783 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.229 local terms energy: -96.268474 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -21.203 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -290.207367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.207367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.207367 (E_RNA) where: Base-Base interactions energy: -193.163 where: short stacking energy: -74.138 Base-Backbone interact. energy: -0.664 local terms energy: -96.380198 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -255.000569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.000569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000569 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -66.832 Base-Backbone interact. energy: 1.015 local terms energy: -98.797166 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -244.448313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.448313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.448313 (E_RNA) where: Base-Base interactions energy: -156.148 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.311 local terms energy: -87.989716 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -142.531304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.531304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.531304 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -47.530 Base-Backbone interact. energy: -0.914 local terms energy: -73.975333 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -214.024065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.024065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.024065 (E_RNA) where: Base-Base interactions energy: -130.219 where: short stacking energy: -49.282 Base-Backbone interact. energy: -0.084 local terms energy: -83.721471 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -113.722111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.722111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.722111 (E_RNA) where: Base-Base interactions energy: -50.670 where: short stacking energy: -50.670 Base-Backbone interact. energy: -0.232 local terms energy: -62.819968 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -371.023809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.023809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.023809 (E_RNA) where: Base-Base interactions energy: -258.412 where: short stacking energy: -102.963 Base-Backbone interact. energy: -1.008 local terms energy: -111.604059 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -25.637 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -348.895377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.895377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.895377 (E_RNA) where: Base-Base interactions energy: -242.546 where: short stacking energy: -109.001 Base-Backbone interact. energy: -0.051 local terms energy: -106.298352 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -30.576 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -333.600347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.600347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.600347 (E_RNA) where: Base-Base interactions energy: -218.034 where: short stacking energy: -107.347 Base-Backbone interact. energy: -1.347 local terms energy: -114.218685 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -277.947695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.947695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.947695 (E_RNA) where: Base-Base interactions energy: -180.117 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.293 local terms energy: -97.538306 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -294.615503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.615503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.615503 (E_RNA) where: Base-Base interactions energy: -199.597 where: short stacking energy: -92.889 Base-Backbone interact. energy: -1.462 local terms energy: -93.556774 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -258.575270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.575270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.575270 (E_RNA) where: Base-Base interactions energy: -170.587 where: short stacking energy: -74.869 Base-Backbone interact. energy: -0.148 local terms energy: -87.840519 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -224.185024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.185024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.185024 (E_RNA) where: Base-Base interactions energy: -150.159 where: short stacking energy: -60.805 Base-Backbone interact. energy: 0.958 local terms energy: -74.984692 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -7.891 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: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -162.303985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.303985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.303985 (E_RNA) where: Base-Base interactions energy: -70.994 where: short stacking energy: -51.267 Base-Backbone interact. energy: -1.349 local terms energy: -89.961616 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -247.721535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.721535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.721535 (E_RNA) where: Base-Base interactions energy: -147.677 where: short stacking energy: -74.383 Base-Backbone interact. energy: -0.187 local terms energy: -99.857369 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -115.845466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.845466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.845466 (E_RNA) where: Base-Base interactions energy: -42.862 where: short stacking energy: -39.849 Base-Backbone interact. energy: 0.009 local terms energy: -72.993089 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -371.125324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.125324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.125324 (E_RNA) where: Base-Base interactions energy: -259.767 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.361 local terms energy: -110.997308 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -357.752755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.752755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.752755 (E_RNA) where: Base-Base interactions energy: -240.471 where: short stacking energy: -119.249 Base-Backbone interact. energy: -0.005 local terms energy: -117.276546 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -36.537 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -338.185234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.185234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.185234 (E_RNA) where: Base-Base interactions energy: -223.501 where: short stacking energy: -117.305 Base-Backbone interact. energy: -1.471 local terms energy: -113.213047 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -34.474 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -314.264923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.264923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.264923 (E_RNA) where: Base-Base interactions energy: -204.709 where: short stacking energy: -90.860 Base-Backbone interact. energy: -0.405 local terms energy: -109.150934 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -257.131012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.131012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.131012 (E_RNA) where: Base-Base interactions energy: -151.605 where: short stacking energy: -85.391 Base-Backbone interact. energy: -0.267 local terms energy: -105.258964 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -245.578017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.578017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.578017 (E_RNA) where: Base-Base interactions energy: -156.395 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.493 local terms energy: -88.690685 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -11.933 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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -259.905477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.905477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.905477 (E_RNA) where: Base-Base interactions energy: -158.395 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.082 local terms energy: -101.428050 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -21.093 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: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -237.580143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.580143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.580143 (E_RNA) where: Base-Base interactions energy: -143.302 where: short stacking energy: -67.742 Base-Backbone interact. energy: -0.719 local terms energy: -93.559153 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -126.872385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.872385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.872385 (E_RNA) where: Base-Base interactions energy: -48.580 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.172 local terms energy: -78.120827 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -9.118 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: 35 Temperature: 1.350000 Total energy: -120.510119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.510119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.510119 (E_RNA) where: Base-Base interactions energy: -50.562 where: short stacking energy: -39.996 Base-Backbone interact. energy: -0.449 local terms energy: -69.498793 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: 0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -364.202532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.202532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.202532 (E_RNA) where: Base-Base interactions energy: -254.145 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.185 local terms energy: -109.873323 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -366.697299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.697299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.697299 (E_RNA) where: Base-Base interactions energy: -245.321 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.246 local terms energy: -121.131213 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -28.956 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -325.898710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.898710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.898710 (E_RNA) where: Base-Base interactions energy: -214.850 where: short stacking energy: -96.092 Base-Backbone interact. energy: -0.331 local terms energy: -110.718078 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -11.753 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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -340.364270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.364270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.364270 (E_RNA) where: Base-Base interactions energy: -222.950 where: short stacking energy: -106.431 Base-Backbone interact. energy: -1.614 local terms energy: -115.799982 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.088 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: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -246.242462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.242462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.242462 (E_RNA) where: Base-Base interactions energy: -158.615 where: short stacking energy: -97.085 Base-Backbone interact. energy: -0.770 local terms energy: -86.856948 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.710 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -229.846482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.846482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.846482 (E_RNA) where: Base-Base interactions energy: -141.101 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.523 local terms energy: -88.221962 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -10.823 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: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -256.394473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.394473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.394473 (E_RNA) where: Base-Base interactions energy: -158.636 where: short stacking energy: -72.387 Base-Backbone interact. energy: -0.934 local terms energy: -96.824505 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -261.470855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.470855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.470855 (E_RNA) where: Base-Base interactions energy: -167.420 where: short stacking energy: -85.037 Base-Backbone interact. energy: -0.196 local terms energy: -93.855324 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -9.761 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -130.254901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.254901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.254901 (E_RNA) where: Base-Base interactions energy: -63.578 where: short stacking energy: -49.493 Base-Backbone interact. energy: -0.286 local terms energy: -66.391075 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -135.344716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.344716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.344716 (E_RNA) where: Base-Base interactions energy: -56.619 where: short stacking energy: -35.130 Base-Backbone interact. energy: 0.058 local terms energy: -78.783007 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -368.760956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.760956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.760956 (E_RNA) where: Base-Base interactions energy: -255.733 where: short stacking energy: -109.799 Base-Backbone interact. energy: 1.066 local terms energy: -114.093693 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -363.533030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.533030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.533030 (E_RNA) where: Base-Base interactions energy: -254.330 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.332 local terms energy: -108.871677 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -25.182 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: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -315.190819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.190819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.190819 (E_RNA) where: Base-Base interactions energy: -203.866 where: short stacking energy: -99.672 Base-Backbone interact. energy: -0.205 local terms energy: -111.119050 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -322.073276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.073276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.073276 (E_RNA) where: Base-Base interactions energy: -209.638 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.907 local terms energy: -111.527678 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -253.599017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.599017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.599017 (E_RNA) where: Base-Base interactions energy: -157.074 where: short stacking energy: -73.304 Base-Backbone interact. energy: -1.057 local terms energy: -95.468205 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -20.680 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: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -289.253375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.253375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.253375 (E_RNA) where: Base-Base interactions energy: -188.168 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.070 local terms energy: -101.014942 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -229.401241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.401241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.401241 (E_RNA) where: Base-Base interactions energy: -145.775 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.240 local terms energy: -83.386174 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -10.658 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -234.403208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.403208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.403208 (E_RNA) where: Base-Base interactions energy: -142.829 where: short stacking energy: -69.329 Base-Backbone interact. energy: -1.672 local terms energy: -89.901620 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -126.002791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.002791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.002791 (E_RNA) where: Base-Base interactions energy: -44.965 where: short stacking energy: -44.965 Base-Backbone interact. energy: -0.303 local terms energy: -80.735078 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -105.998738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.998738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.998738 (E_RNA) where: Base-Base interactions energy: -41.414 where: short stacking energy: -35.227 Base-Backbone interact. energy: -0.289 local terms energy: -64.295259 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -367.698832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.698832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.698832 (E_RNA) where: Base-Base interactions energy: -251.853 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.513 local terms energy: -115.333026 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -17.538 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -363.815379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.815379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.815379 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.090 local terms energy: -120.017327 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.376 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -325.787736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.787736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.787736 (E_RNA) where: Base-Base interactions energy: -216.932 where: short stacking energy: -98.943 Base-Backbone interact. energy: -0.946 local terms energy: -107.910247 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -14.902 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -310.053470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.053470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.053470 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -96.645 Base-Backbone interact. energy: 0.443 local terms energy: -105.334809 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -291.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.876286 (E_RNA) where: Base-Base interactions energy: -195.943 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.250 local terms energy: -95.683623 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -20.016 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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -271.812696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.812696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.812696 (E_RNA) where: Base-Base interactions energy: -189.527 where: short stacking energy: -99.704 Base-Backbone interact. energy: -0.067 local terms energy: -82.218730 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -244.194310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.194310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.194310 (E_RNA) where: Base-Base interactions energy: -143.682 where: short stacking energy: -63.350 Base-Backbone interact. energy: -0.060 local terms energy: -100.452253 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -18.459 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -216.725953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.725953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.725953 (E_RNA) where: Base-Base interactions energy: -138.581 where: short stacking energy: -67.628 Base-Backbone interact. energy: 1.228 local terms energy: -79.372675 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -141.323279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.323279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.323279 (E_RNA) where: Base-Base interactions energy: -76.455 where: short stacking energy: -52.277 Base-Backbone interact. energy: 0.891 local terms energy: -65.758949 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -2.181 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: 38 Temperature: 1.350000 Total energy: -116.977427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.977427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.977427 (E_RNA) where: Base-Base interactions energy: -46.879 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.862 local terms energy: -69.236291 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -368.986879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.986879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.986879 (E_RNA) where: Base-Base interactions energy: -252.724 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.337 local terms energy: -115.925866 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -377.072609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.072609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.072609 (E_RNA) where: Base-Base interactions energy: -265.937 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.059 local terms energy: -111.076445 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -30.970 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: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -331.040352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.040352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.040352 (E_RNA) where: Base-Base interactions energy: -222.663 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.496 local terms energy: -107.881303 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -297.478261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.478261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.478261 (E_RNA) where: Base-Base interactions energy: -200.574 where: short stacking energy: -87.341 Base-Backbone interact. energy: -0.312 local terms energy: -96.592043 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -22.076 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -283.739389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.739389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.739389 (E_RNA) where: Base-Base interactions energy: -185.963 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.974 local terms energy: -96.802254 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -250.476898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.476898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.476898 (E_RNA) where: Base-Base interactions energy: -161.173 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.164 local terms energy: -89.139435 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -12.175 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: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -260.834141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.834141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.834141 (E_RNA) where: Base-Base interactions energy: -164.890 where: short stacking energy: -76.023 Base-Backbone interact. energy: -1.323 local terms energy: -94.620782 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -193.343073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.343073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.343073 (E_RNA) where: Base-Base interactions energy: -116.372 where: short stacking energy: -59.538 Base-Backbone interact. energy: -0.526 local terms energy: -76.445173 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -6.015 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -130.798293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.798293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.798293 (E_RNA) where: Base-Base interactions energy: -46.917 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.652 local terms energy: -83.229809 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -14.632 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -117.991464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.991464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.991464 (E_RNA) where: Base-Base interactions energy: -53.466 where: short stacking energy: -49.591 Base-Backbone interact. energy: 1.953 local terms energy: -66.478136 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -6.951 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -389.807537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.807537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.807537 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -122.779 Base-Backbone interact. energy: -0.170 local terms energy: -130.039932 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -367.162086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.162086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.162086 (E_RNA) where: Base-Base interactions energy: -248.818 where: short stacking energy: -120.320 Base-Backbone interact. energy: -0.119 local terms energy: -118.224610 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -34.488 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -326.276323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.276323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.276323 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -97.321 Base-Backbone interact. energy: -0.104 local terms energy: -105.070428 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -24.665 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -309.239098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.239098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.239098 (E_RNA) where: Base-Base interactions energy: -202.007 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.250 local terms energy: -106.981986 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -293.346032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.346032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.346032 (E_RNA) where: Base-Base interactions energy: -190.644 where: short stacking energy: -87.026 Base-Backbone interact. energy: -0.898 local terms energy: -101.804265 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.097 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -255.662410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.662410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.662410 (E_RNA) where: Base-Base interactions energy: -163.045 where: short stacking energy: -71.127 Base-Backbone interact. energy: -1.077 local terms energy: -91.540614 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -18.777 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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -228.727002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.727002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.727002 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -55.176 Base-Backbone interact. energy: -0.176 local terms energy: -97.871716 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -235.055739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.055739 (E_RNA) where: Base-Base interactions energy: -156.604 where: short stacking energy: -66.074 Base-Backbone interact. energy: 0.124 local terms energy: -78.575350 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -7.171 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: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -137.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.444911 (E_RNA) where: Base-Base interactions energy: -53.435 where: short stacking energy: -53.435 Base-Backbone interact. energy: -0.807 local terms energy: -83.202667 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -121.197764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.197764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.197764 (E_RNA) where: Base-Base interactions energy: -45.977 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.173 local terms energy: -75.048195 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -369.740515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.740515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.740515 (E_RNA) where: Base-Base interactions energy: -245.951 where: short stacking energy: -115.736 Base-Backbone interact. energy: -0.206 local terms energy: -123.583877 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.144 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -362.432224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.432224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.432224 (E_RNA) where: Base-Base interactions energy: -254.096 where: short stacking energy: -122.709 Base-Backbone interact. energy: -0.013 local terms energy: -108.323466 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -346.447831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.447831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.447831 (E_RNA) where: Base-Base interactions energy: -226.566 where: short stacking energy: -113.204 Base-Backbone interact. energy: 0.126 local terms energy: -120.007752 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -295.870685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.870685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.870685 (E_RNA) where: Base-Base interactions energy: -188.465 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.149 local terms energy: -107.256487 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -303.721349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.721349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.721349 (E_RNA) where: Base-Base interactions energy: -205.441 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.560 local terms energy: -97.720563 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -10.154 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -271.751182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.751182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.751182 (E_RNA) where: Base-Base interactions energy: -174.944 where: short stacking energy: -83.410 Base-Backbone interact. energy: -1.125 local terms energy: -95.682192 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -223.517822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.517822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.517822 (E_RNA) where: Base-Base interactions energy: -135.271 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.579 local terms energy: -87.667707 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -15.665 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -223.714623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.714623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.714623 (E_RNA) where: Base-Base interactions energy: -154.964 where: short stacking energy: -62.297 Base-Backbone interact. energy: -0.541 local terms energy: -68.209623 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -4.579 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -123.970862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.970862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.970862 (E_RNA) where: Base-Base interactions energy: -58.055 where: short stacking energy: -41.934 Base-Backbone interact. energy: -0.198 local terms energy: -65.717458 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -5.817 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -114.422923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.422923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.422923 (E_RNA) where: Base-Base interactions energy: -36.091 where: short stacking energy: -35.676 Base-Backbone interact. energy: 0.050 local terms energy: -78.381821 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -366.538776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.538776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.538776 (E_RNA) where: Base-Base interactions energy: -243.386 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.104 local terms energy: -123.049479 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -29.454 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -377.849914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.849914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.849914 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.108 local terms energy: -131.026599 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -332.350554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.350554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.350554 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -111.534 Base-Backbone interact. energy: -1.162 local terms energy: -110.049763 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -29.803 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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -303.622554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.622554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.622554 (E_RNA) where: Base-Base interactions energy: -197.293 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.333 local terms energy: -105.996683 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -14.535 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -306.247346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.247346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.247346 (E_RNA) where: Base-Base interactions energy: -204.687 where: short stacking energy: -85.995 Base-Backbone interact. energy: -0.408 local terms energy: -101.151842 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -271.535478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.535478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.535478 (E_RNA) where: Base-Base interactions energy: -179.723 where: short stacking energy: -69.924 Base-Backbone interact. energy: -0.258 local terms energy: -91.554421 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -243.338407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.338407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.338407 (E_RNA) where: Base-Base interactions energy: -152.265 where: short stacking energy: -75.532 Base-Backbone interact. energy: -0.484 local terms energy: -90.589460 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -14.978 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -175.431853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.431853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.431853 (E_RNA) where: Base-Base interactions energy: -96.888 where: short stacking energy: -45.069 Base-Backbone interact. energy: 0.629 local terms energy: -79.172448 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -158.553484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.553484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.553484 (E_RNA) where: Base-Base interactions energy: -83.173 where: short stacking energy: -57.087 Base-Backbone interact. energy: -0.861 local terms energy: -74.519292 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -104.848649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.848649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.848649 (E_RNA) where: Base-Base interactions energy: -30.510 where: short stacking energy: -30.510 Base-Backbone interact. energy: -0.336 local terms energy: -74.002212 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -1.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -362.552835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.552835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.552835 (E_RNA) where: Base-Base interactions energy: -243.631 where: short stacking energy: -111.822 Base-Backbone interact. energy: -0.442 local terms energy: -118.479492 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -369.043044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.043044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.043044 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.330 local terms energy: -127.139840 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.588 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: 43 Temperature: 1.000000 Total energy: -339.215934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.215934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.215934 (E_RNA) where: Base-Base interactions energy: -229.402 where: short stacking energy: -105.988 Base-Backbone interact. energy: -1.669 local terms energy: -108.145268 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -27.152 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -325.282134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282134 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.319 local terms energy: -100.828114 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -295.690699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690699 (E_RNA) where: Base-Base interactions energy: -197.132 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.087 local terms energy: -98.470983 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -256.430506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.430506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.430506 (E_RNA) where: Base-Base interactions energy: -170.940 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.392 local terms energy: -85.099076 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -17.362 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: 43 Temperature: 1.200000 Total energy: -238.727081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.727081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.727081 (E_RNA) where: Base-Base interactions energy: -140.802 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.002 local terms energy: -97.922765 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -16.032 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -199.794557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.794557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.794557 (E_RNA) where: Base-Base interactions energy: -108.683 where: short stacking energy: -45.795 Base-Backbone interact. energy: -1.029 local terms energy: -90.082684 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -187.692348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.692348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.692348 (E_RNA) where: Base-Base interactions energy: -102.392 where: short stacking energy: -62.845 Base-Backbone interact. energy: 0.875 local terms energy: -86.175766 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -133.215629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.215629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.215629 (E_RNA) where: Base-Base interactions energy: -46.518 where: short stacking energy: -46.518 Base-Backbone interact. energy: 3.122 local terms energy: -89.819172 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -9.848 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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -381.890613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.890613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.890613 (E_RNA) where: Base-Base interactions energy: -251.813 where: short stacking energy: -121.242 Base-Backbone interact. energy: -1.935 local terms energy: -128.142817 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -30.704 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -361.599554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.599554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.599554 (E_RNA) where: Base-Base interactions energy: -246.935 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.042 local terms energy: -114.621800 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -323.222775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.222775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.222775 (E_RNA) where: Base-Base interactions energy: -213.880 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.124 local terms energy: -109.219082 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -324.349607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.349607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.349607 (E_RNA) where: Base-Base interactions energy: -209.099 where: short stacking energy: -105.510 Base-Backbone interact. energy: -1.434 local terms energy: -113.816446 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -288.340425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.340425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.340425 (E_RNA) where: Base-Base interactions energy: -181.913 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.244 local terms energy: -106.182951 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -233.179872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.179872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.179872 (E_RNA) where: Base-Base interactions energy: -130.087 where: short stacking energy: -56.288 Base-Backbone interact. energy: -0.115 local terms energy: -102.977717 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -14.064 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -227.841772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.841772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.841772 (E_RNA) where: Base-Base interactions energy: -145.255 where: short stacking energy: -75.268 Base-Backbone interact. energy: -0.666 local terms energy: -81.920715 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -208.648725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.648725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.648725 (E_RNA) where: Base-Base interactions energy: -123.913 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.272 local terms energy: -84.464111 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -184.398395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.398395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.398395 (E_RNA) where: Base-Base interactions energy: -99.880 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.112 local terms energy: -84.406362 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -15.051 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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -115.624736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.624736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.624736 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -39.090 Base-Backbone interact. energy: -0.130 local terms energy: -75.803943 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -385.738657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.738657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.738657 (E_RNA) where: Base-Base interactions energy: -259.665 where: short stacking energy: -121.041 Base-Backbone interact. energy: -0.702 local terms energy: -125.370737 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -335.766491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.766491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.766491 (E_RNA) where: Base-Base interactions energy: -220.374 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.304 local terms energy: -115.087804 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -355.058941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.058941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.058941 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -108.847 Base-Backbone interact. energy: -2.300 local terms energy: -109.433216 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -27.810 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -336.163591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.163591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.163591 (E_RNA) where: Base-Base interactions energy: -224.669 where: short stacking energy: -100.854 Base-Backbone interact. energy: -1.526 local terms energy: -109.969241 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -17.506 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -295.211895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.211895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.211895 (E_RNA) where: Base-Base interactions energy: -189.451 where: short stacking energy: -98.791 Base-Backbone interact. energy: -1.066 local terms energy: -104.694071 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.107 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: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -252.034579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.034579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.034579 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -75.995 Base-Backbone interact. energy: -0.210 local terms energy: -91.130128 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -13.410 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -208.949838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.949838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.949838 (E_RNA) where: Base-Base interactions energy: -124.056 where: short stacking energy: -62.273 Base-Backbone interact. energy: -0.064 local terms energy: -84.829930 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -235.464971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.464971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.464971 (E_RNA) where: Base-Base interactions energy: -146.390 where: short stacking energy: -74.271 Base-Backbone interact. energy: 0.063 local terms energy: -89.137370 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -11.731 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -170.671460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.671460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.671460 (E_RNA) where: Base-Base interactions energy: -93.142 where: short stacking energy: -48.973 Base-Backbone interact. energy: -0.208 local terms energy: -77.321186 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -3.917 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: 45 Temperature: 1.350000 Total energy: -123.982538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.982538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.982538 (E_RNA) where: Base-Base interactions energy: -55.320 where: short stacking energy: -46.908 Base-Backbone interact. energy: -0.249 local terms energy: -68.413441 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -5.877 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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -334.212743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.212743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.212743 (E_RNA) where: Base-Base interactions energy: -219.326 where: short stacking energy: -91.985 Base-Backbone interact. energy: -1.293 local terms energy: -113.593531 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.086 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: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -375.233284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.233284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.233284 (E_RNA) where: Base-Base interactions energy: -253.989 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.104 local terms energy: -121.140286 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -350.713856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.713856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.713856 (E_RNA) where: Base-Base interactions energy: -238.477 where: short stacking energy: -109.188 Base-Backbone interact. energy: -0.330 local terms energy: -111.906868 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -323.922288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.922288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.922288 (E_RNA) where: Base-Base interactions energy: -220.198 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.976 local terms energy: -102.748808 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -12.912 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -289.589651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.589651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.589651 (E_RNA) where: Base-Base interactions energy: -185.460 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.401 local terms energy: -103.729235 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -22.562 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -242.083088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.083088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.083088 (E_RNA) where: Base-Base interactions energy: -153.235 where: short stacking energy: -76.688 Base-Backbone interact. energy: 0.114 local terms energy: -88.962405 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -223.063214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.063214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.063214 (E_RNA) where: Base-Base interactions energy: -134.566 where: short stacking energy: -68.735 Base-Backbone interact. energy: -1.232 local terms energy: -87.265505 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -207.328587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.328587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.328587 (E_RNA) where: Base-Base interactions energy: -119.574 where: short stacking energy: -64.401 Base-Backbone interact. energy: 0.181 local terms energy: -87.935445 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -124.873014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.873014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.873014 (E_RNA) where: Base-Base interactions energy: -53.335 where: short stacking energy: -41.173 Base-Backbone interact. energy: -0.796 local terms energy: -70.742084 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -13.356 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -142.899895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.899895 (E_RNA) where: Base-Base interactions energy: -72.374 where: short stacking energy: -46.971 Base-Backbone interact. energy: 1.020 local terms energy: -71.545718 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -342.744848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.744848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.744848 (E_RNA) where: Base-Base interactions energy: -230.467 where: short stacking energy: -98.920 Base-Backbone interact. energy: -1.664 local terms energy: -110.614035 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -354.374164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.374164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.374164 (E_RNA) where: Base-Base interactions energy: -232.963 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.802 local terms energy: -120.609469 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -360.903943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903943 (E_RNA) where: Base-Base interactions energy: -242.932 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.079 local terms energy: -117.892337 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -305.937939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.937939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.937939 (E_RNA) where: Base-Base interactions energy: -191.978 where: short stacking energy: -96.759 Base-Backbone interact. energy: -0.789 local terms energy: -113.170866 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -326.304609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.304609 (E_RNA) where: Base-Base interactions energy: -214.893 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.733 local terms energy: -110.679195 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -14.336 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: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -250.254531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.254531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.254531 (E_RNA) where: Base-Base interactions energy: -151.882 where: short stacking energy: -76.087 Base-Backbone interact. energy: 0.964 local terms energy: -99.336166 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -264.318829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.318829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.318829 (E_RNA) where: Base-Base interactions energy: -170.693 where: short stacking energy: -78.175 Base-Backbone interact. energy: -0.574 local terms energy: -93.052153 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -15.793 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: 47 Temperature: 1.250000 Total energy: -196.888732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.888732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.888732 (E_RNA) where: Base-Base interactions energy: -108.504 where: short stacking energy: -67.676 Base-Backbone interact. energy: 1.395 local terms energy: -89.779893 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -134.378077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.378077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.378077 (E_RNA) where: Base-Base interactions energy: -54.336 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.122 local terms energy: -79.920257 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -123.730429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.730429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.730429 (E_RNA) where: Base-Base interactions energy: -49.213 where: short stacking energy: -45.318 Base-Backbone interact. energy: 1.348 local terms energy: -75.864882 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -353.430315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.430315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.430315 (E_RNA) where: Base-Base interactions energy: -235.938 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.179 local terms energy: -117.314296 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -28.183 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: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -345.866811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.866811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.866811 (E_RNA) where: Base-Base interactions energy: -236.571 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.372 local terms energy: -108.923361 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -368.462289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.462289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.462289 (E_RNA) where: Base-Base interactions energy: -252.044 where: short stacking energy: -108.001 Base-Backbone interact. energy: -0.262 local terms energy: -116.156789 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.397 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -298.508810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.508810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.508810 (E_RNA) where: Base-Base interactions energy: -187.699 where: short stacking energy: -95.587 Base-Backbone interact. energy: -1.598 local terms energy: -109.211444 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -30.743 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -317.054235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.054235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.054235 (E_RNA) where: Base-Base interactions energy: -202.035 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.086 local terms energy: -114.933249 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -27.519 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: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -216.799813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.799813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.799813 (E_RNA) where: Base-Base interactions energy: -140.738 where: short stacking energy: -59.902 Base-Backbone interact. energy: 1.109 local terms energy: -77.170961 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -12.427 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: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -247.207334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.207334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.207334 (E_RNA) where: Base-Base interactions energy: -157.050 where: short stacking energy: -76.653 Base-Backbone interact. energy: -0.113 local terms energy: -90.043414 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -16.580 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: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -219.358003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.358003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.358003 (E_RNA) where: Base-Base interactions energy: -125.451 where: short stacking energy: -63.884 Base-Backbone interact. energy: 2.315 local terms energy: -96.222406 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -122.546886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.546886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.546886 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.164 local terms energy: -89.437961 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -123.697033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.697033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.697033 (E_RNA) where: Base-Base interactions energy: -40.479 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.147 local terms energy: -83.071330 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -360.705782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.705782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705782 (E_RNA) where: Base-Base interactions energy: -231.869 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.025 local terms energy: -128.811906 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -384.432433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.432433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.432433 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -120.983 Base-Backbone interact. energy: -3.422 local terms energy: -120.502561 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -34.144 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -341.757605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.757605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.757605 (E_RNA) where: Base-Base interactions energy: -228.729 where: short stacking energy: -103.975 Base-Backbone interact. energy: -1.298 local terms energy: -111.731295 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -19.843 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -322.134617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.134617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.134617 (E_RNA) where: Base-Base interactions energy: -212.362 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.915 local terms energy: -108.857413 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -16.875 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -290.140091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.140091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.140091 (E_RNA) where: Base-Base interactions energy: -185.356 where: short stacking energy: -90.212 Base-Backbone interact. energy: 0.092 local terms energy: -104.876034 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -220.586887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.586887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.586887 (E_RNA) where: Base-Base interactions energy: -123.820 where: short stacking energy: -56.145 Base-Backbone interact. energy: 0.020 local terms energy: -96.787520 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -208.280451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.280451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.280451 (E_RNA) where: Base-Base interactions energy: -129.243 where: short stacking energy: -60.008 Base-Backbone interact. energy: -0.953 local terms energy: -78.084397 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -12.698 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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -226.908562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.908562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.908562 (E_RNA) where: Base-Base interactions energy: -136.204 where: short stacking energy: -70.898 Base-Backbone interact. energy: -0.090 local terms energy: -90.614324 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -11.325 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -127.299910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.299910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.299910 (E_RNA) where: Base-Base interactions energy: -48.820 where: short stacking energy: -49.219 Base-Backbone interact. energy: -0.041 local terms energy: -78.438876 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -114.307867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.307867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.307867 (E_RNA) where: Base-Base interactions energy: -51.649 where: short stacking energy: -41.973 Base-Backbone interact. energy: -0.219 local terms energy: -62.439432 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -389.224112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.224112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.224112 (E_RNA) where: Base-Base interactions energy: -262.515 where: short stacking energy: -120.295 Base-Backbone interact. energy: -0.769 local terms energy: -125.940220 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -369.905679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.905679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.905679 (E_RNA) where: Base-Base interactions energy: -250.765 where: short stacking energy: -120.654 Base-Backbone interact. energy: -0.011 local terms energy: -119.129521 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -33.429 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -339.025868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.025868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.025868 (E_RNA) where: Base-Base interactions energy: -227.789 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.552 local terms energy: -110.685191 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -30.181 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: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -323.534948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.534948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.534948 (E_RNA) where: Base-Base interactions energy: -216.218 where: short stacking energy: -89.741 Base-Backbone interact. energy: -0.247 local terms energy: -107.069852 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -264.455956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.455956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.455956 (E_RNA) where: Base-Base interactions energy: -172.390 where: short stacking energy: -71.448 Base-Backbone interact. energy: 0.196 local terms energy: -92.261921 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -11.239 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: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -234.167135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.167135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.167135 (E_RNA) where: Base-Base interactions energy: -140.750 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.179 local terms energy: -93.238510 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -25.019 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -222.982677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.982677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.982677 (E_RNA) where: Base-Base interactions energy: -131.887 where: short stacking energy: -70.715 Base-Backbone interact. energy: -0.045 local terms energy: -91.050953 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.278 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: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -193.521217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.521217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.521217 (E_RNA) where: Base-Base interactions energy: -109.277 where: short stacking energy: -61.825 Base-Backbone interact. energy: 0.817 local terms energy: -85.061339 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -11.297 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -143.313017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.313017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.313017 (E_RNA) where: Base-Base interactions energy: -73.094 where: short stacking energy: -55.400 Base-Backbone interact. energy: -0.191 local terms energy: -70.027802 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -5.355 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -122.601427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.601427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.601427 (E_RNA) where: Base-Base interactions energy: -42.530 where: short stacking energy: -42.530 Base-Backbone interact. energy: -0.045 local terms energy: -80.026062 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -390.475830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.475830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.475830 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.519 local terms energy: -125.719243 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.850 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -348.049827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.049827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.049827 (E_RNA) where: Base-Base interactions energy: -220.503 where: short stacking energy: -99.148 Base-Backbone interact. energy: -1.389 local terms energy: -126.157336 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -31.316 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -360.581935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.581935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.581935 (E_RNA) where: Base-Base interactions energy: -235.314 where: short stacking energy: -102.721 Base-Backbone interact. energy: -0.601 local terms energy: -124.667404 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -278.062507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.062507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.062507 (E_RNA) where: Base-Base interactions energy: -185.615 where: short stacking energy: -75.967 Base-Backbone interact. energy: -1.005 local terms energy: -91.441792 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -310.264435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.264435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.264435 (E_RNA) where: Base-Base interactions energy: -211.049 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.403 local terms energy: -98.812224 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -217.995715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.995715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.995715 (E_RNA) where: Base-Base interactions energy: -121.675 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.446 local terms energy: -95.874801 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -231.411040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.411040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.411040 (E_RNA) where: Base-Base interactions energy: -127.554 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.314 local terms energy: -103.542945 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.696 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -187.074223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.074223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.074223 (E_RNA) where: Base-Base interactions energy: -96.053 where: short stacking energy: -64.772 Base-Backbone interact. energy: -0.305 local terms energy: -90.716143 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -12.815 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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -150.100132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.100132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.100132 (E_RNA) where: Base-Base interactions energy: -75.374 where: short stacking energy: -47.841 Base-Backbone interact. energy: -1.088 local terms energy: -73.637803 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -129.345197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.345197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.345197 (E_RNA) where: Base-Base interactions energy: -54.031 where: short stacking energy: -46.562 Base-Backbone interact. energy: -0.275 local terms energy: -75.038992 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -384.477686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.477686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477686 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -115.652 Base-Backbone interact. energy: 0.166 local terms energy: -125.756852 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -342.227364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.227364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.227364 (E_RNA) where: Base-Base interactions energy: -219.284 where: short stacking energy: -114.184 Base-Backbone interact. energy: -1.638 local terms energy: -121.305813 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -298.117960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.117960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.117960 (E_RNA) where: Base-Base interactions energy: -198.921 where: short stacking energy: -80.309 Base-Backbone interact. energy: 0.016 local terms energy: -99.213850 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -344.537813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.537813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.537813 (E_RNA) where: Base-Base interactions energy: -227.061 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.243 local terms energy: -117.233020 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -311.365025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.365025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.365025 (E_RNA) where: Base-Base interactions energy: -204.556 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.461 local terms energy: -106.348520 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -233.228487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.228487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.228487 (E_RNA) where: Base-Base interactions energy: -144.328 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.238 local terms energy: -88.662073 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -214.115267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.115267 (E_RNA) where: Base-Base interactions energy: -125.926 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.050 local terms energy: -88.138924 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -17.789 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: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -170.697357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.697357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.697357 (E_RNA) where: Base-Base interactions energy: -89.482 where: short stacking energy: -55.434 Base-Backbone interact. energy: 2.416 local terms energy: -83.631601 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -185.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.512041 (E_RNA) where: Base-Base interactions energy: -101.914 where: short stacking energy: -51.742 Base-Backbone interact. energy: -0.746 local terms energy: -82.852035 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -117.070825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.070825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.070825 (E_RNA) where: Base-Base interactions energy: -44.763 where: short stacking energy: -38.645 Base-Backbone interact. energy: -0.188 local terms energy: -72.120025 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -384.306487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.306487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.306487 (E_RNA) where: Base-Base interactions energy: -269.616 where: short stacking energy: -111.693 Base-Backbone interact. energy: -1.207 local terms energy: -113.482784 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -343.797200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.797200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.797200 (E_RNA) where: Base-Base interactions energy: -228.527 where: short stacking energy: -111.161 Base-Backbone interact. energy: -1.009 local terms energy: -114.260852 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -31.439 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -301.122149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.122149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.122149 (E_RNA) where: Base-Base interactions energy: -188.062 where: short stacking energy: -84.288 Base-Backbone interact. energy: 0.585 local terms energy: -113.645508 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -335.061197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.061197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.061197 (E_RNA) where: Base-Base interactions energy: -223.701 where: short stacking energy: -96.565 Base-Backbone interact. energy: -0.357 local terms energy: -111.003537 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -15.956 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -315.867880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.867880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.867880 (E_RNA) where: Base-Base interactions energy: -203.882 where: short stacking energy: -99.478 Base-Backbone interact. energy: -0.243 local terms energy: -111.742247 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -236.404145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.404145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.404145 (E_RNA) where: Base-Base interactions energy: -155.169 where: short stacking energy: -65.831 Base-Backbone interact. energy: 3.028 local terms energy: -84.263774 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -229.724602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.724602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.724602 (E_RNA) where: Base-Base interactions energy: -142.630 where: short stacking energy: -78.283 Base-Backbone interact. energy: -0.396 local terms energy: -86.698864 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -159.914214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.914214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.914214 (E_RNA) where: Base-Base interactions energy: -87.037 where: short stacking energy: -48.736 Base-Backbone interact. energy: 1.660 local terms energy: -74.537053 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -168.666689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.666689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.666689 (E_RNA) where: Base-Base interactions energy: -97.900 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.327 local terms energy: -70.439668 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -7.662 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: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -115.487209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.487209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.487209 (E_RNA) where: Base-Base interactions energy: -47.071 where: short stacking energy: -40.520 Base-Backbone interact. energy: -0.411 local terms energy: -68.004811 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -7.331 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -347.942158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.942158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.942158 (E_RNA) where: Base-Base interactions energy: -224.540 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.024 local terms energy: -123.378600 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -31.807 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: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -383.211016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.211016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.211016 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -118.694 Base-Backbone interact. energy: 0.562 local terms energy: -129.087707 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.233 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -340.016024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.016024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.016024 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.375 local terms energy: -113.184890 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -311.179800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.179800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.179800 (E_RNA) where: Base-Base interactions energy: -205.472 where: short stacking energy: -84.446 Base-Backbone interact. energy: -2.173 local terms energy: -103.534729 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -313.507621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.507621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.507621 (E_RNA) where: Base-Base interactions energy: -217.967 where: short stacking energy: -92.155 Base-Backbone interact. energy: -0.790 local terms energy: -94.750855 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -276.948402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.948402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.948402 (E_RNA) where: Base-Base interactions energy: -168.924 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.791 local terms energy: -107.233400 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -225.632329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.632329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.632329 (E_RNA) where: Base-Base interactions energy: -135.487 where: short stacking energy: -69.914 Base-Backbone interact. energy: -0.122 local terms energy: -90.023501 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -135.070395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.070395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.070395 (E_RNA) where: Base-Base interactions energy: -55.738 where: short stacking energy: -54.929 Base-Backbone interact. energy: -0.236 local terms energy: -79.096062 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -11.522 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: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -129.078008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.078008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.078008 (E_RNA) where: Base-Base interactions energy: -60.831 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.341 local terms energy: -67.905817 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -152.420801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.420801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.420801 (E_RNA) where: Base-Base interactions energy: -89.498 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.397 local terms energy: -62.525984 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -348.396599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.396599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.396599 (E_RNA) where: Base-Base interactions energy: -226.524 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.134 local terms energy: -121.738513 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -29.309 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -351.588839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.588839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.588839 (E_RNA) where: Base-Base interactions energy: -246.532 where: short stacking energy: -114.470 Base-Backbone interact. energy: -0.229 local terms energy: -104.826977 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -376.025713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.025713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.025713 (E_RNA) where: Base-Base interactions energy: -250.351 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.345 local terms energy: -125.329967 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -311.005535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.005535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.005535 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -78.781 Base-Backbone interact. energy: -0.428 local terms energy: -100.260287 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -280.161912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.161912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.161912 (E_RNA) where: Base-Base interactions energy: -184.969 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.945 local terms energy: -94.247464 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -16.785 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -293.137135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.137135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.137135 (E_RNA) where: Base-Base interactions energy: -187.750 where: short stacking energy: -92.713 Base-Backbone interact. energy: -1.304 local terms energy: -104.083140 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -288.052198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.052198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.052198 (E_RNA) where: Base-Base interactions energy: -187.516 where: short stacking energy: -87.437 Base-Backbone interact. energy: 0.952 local terms energy: -101.488214 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -130.530113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.530113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.530113 (E_RNA) where: Base-Base interactions energy: -57.085 where: short stacking energy: -46.573 Base-Backbone interact. energy: 0.281 local terms energy: -73.726887 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -142.046837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.046837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.046837 (E_RNA) where: Base-Base interactions energy: -60.261 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.074 local terms energy: -81.711322 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -119.154564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.154564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.154564 (E_RNA) where: Base-Base interactions energy: -46.061 where: short stacking energy: -40.441 Base-Backbone interact. energy: -0.189 local terms energy: -72.904787 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -353.963400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.963400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.963400 (E_RNA) where: Base-Base interactions energy: -231.580 where: short stacking energy: -119.795 Base-Backbone interact. energy: -0.799 local terms energy: -121.583700 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -358.169703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.169703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.169703 (E_RNA) where: Base-Base interactions energy: -240.237 where: short stacking energy: -111.474 Base-Backbone interact. energy: -0.347 local terms energy: -117.585701 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -29.586 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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -373.554469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.554469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.554469 (E_RNA) where: Base-Base interactions energy: -252.179 where: short stacking energy: -122.346 Base-Backbone interact. energy: 0.205 local terms energy: -121.580683 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -35.062 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -317.980945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.980945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.980945 (E_RNA) where: Base-Base interactions energy: -218.989 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.914 local terms energy: -98.078198 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -302.685642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.685642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.685642 (E_RNA) where: Base-Base interactions energy: -192.521 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.053 local terms energy: -110.112075 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -268.884261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.884261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.884261 (E_RNA) where: Base-Base interactions energy: -171.522 where: short stacking energy: -88.757 Base-Backbone interact. energy: -0.036 local terms energy: -97.326712 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -23.005 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -284.427346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.427346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.427346 (E_RNA) where: Base-Base interactions energy: -193.232 where: short stacking energy: -81.465 Base-Backbone interact. energy: -0.219 local terms energy: -90.977038 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -12.683 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -132.056738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.056738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.056738 (E_RNA) where: Base-Base interactions energy: -59.627 where: short stacking energy: -52.960 Base-Backbone interact. energy: -0.838 local terms energy: -71.591540 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: 3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -120.415311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.415311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.415311 (E_RNA) where: Base-Base interactions energy: -44.241 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.109 local terms energy: -76.065789 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -125.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.705831 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -50.477 Base-Backbone interact. energy: -0.103 local terms energy: -76.125934 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -359.962011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.962011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962011 (E_RNA) where: Base-Base interactions energy: -236.080 where: short stacking energy: -125.104 Base-Backbone interact. energy: -0.394 local terms energy: -123.488000 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -383.741646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.741646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.741646 (E_RNA) where: Base-Base interactions energy: -250.761 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.593 local terms energy: -132.386848 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -344.789273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.789273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.789273 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -104.813 Base-Backbone interact. energy: 0.370 local terms energy: -110.184402 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -27.937 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: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -305.484510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.484510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.484510 (E_RNA) where: Base-Base interactions energy: -188.536 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.302 local terms energy: -116.646471 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -303.648839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.648839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.648839 (E_RNA) where: Base-Base interactions energy: -202.659 where: short stacking energy: -89.464 Base-Backbone interact. energy: -0.039 local terms energy: -100.950762 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -302.990633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.990633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.990633 (E_RNA) where: Base-Base interactions energy: -198.485 where: short stacking energy: -87.658 Base-Backbone interact. energy: 0.401 local terms energy: -104.906541 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -264.985499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.985499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.985499 (E_RNA) where: Base-Base interactions energy: -167.583 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.089 local terms energy: -97.314175 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -135.427178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.427178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.427178 (E_RNA) where: Base-Base interactions energy: -50.785 where: short stacking energy: -50.785 Base-Backbone interact. energy: -0.015 local terms energy: -84.626894 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -125.285693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.285693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.285693 (E_RNA) where: Base-Base interactions energy: -49.562 where: short stacking energy: -34.331 Base-Backbone interact. energy: -0.080 local terms energy: -75.644066 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -150.710747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.710747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.710747 (E_RNA) where: Base-Base interactions energy: -70.173 where: short stacking energy: -48.335 Base-Backbone interact. energy: 0.297 local terms energy: -80.834842 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -389.080845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.080845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.080845 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.029 local terms energy: -125.318794 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -349.162938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.162938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.162938 (E_RNA) where: Base-Base interactions energy: -226.656 where: short stacking energy: -119.367 Base-Backbone interact. energy: -0.015 local terms energy: -122.491410 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -31.768 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -340.167877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.167877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.167877 (E_RNA) where: Base-Base interactions energy: -223.206 where: short stacking energy: -103.441 Base-Backbone interact. energy: 0.349 local terms energy: -117.311255 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -303.048877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.048877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.048877 (E_RNA) where: Base-Base interactions energy: -194.384 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.231 local terms energy: -108.433688 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -309.679339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.679339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.679339 (E_RNA) where: Base-Base interactions energy: -212.076 where: short stacking energy: -91.290 Base-Backbone interact. energy: -0.782 local terms energy: -96.820929 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -10.640 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -319.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.903384 (E_RNA) where: Base-Base interactions energy: -211.885 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.184 local terms energy: -107.834341 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -252.041747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.041747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.041747 (E_RNA) where: Base-Base interactions energy: -184.884 where: short stacking energy: -80.038 Base-Backbone interact. energy: 0.005 local terms energy: -67.163015 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -126.735736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.735736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.735736 (E_RNA) where: Base-Base interactions energy: -51.425 where: short stacking energy: -50.614 Base-Backbone interact. energy: -0.107 local terms energy: -75.203876 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -9.274 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -111.819449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.819449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.819449 (E_RNA) where: Base-Base interactions energy: -42.857 where: short stacking energy: -33.954 Base-Backbone interact. energy: 0.514 local terms energy: -69.476317 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -115.170626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.170626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.170626 (E_RNA) where: Base-Base interactions energy: -43.705 where: short stacking energy: -40.770 Base-Backbone interact. energy: 0.050 local terms energy: -71.515696 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: 1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -376.151482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.151482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.151482 (E_RNA) where: Base-Base interactions energy: -270.185 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.259 local terms energy: -105.707657 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -348.442144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.442144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.442144 (E_RNA) where: Base-Base interactions energy: -230.526 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.849 local terms energy: -117.067037 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -333.252745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.252745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.252745 (E_RNA) where: Base-Base interactions energy: -218.182 where: short stacking energy: -105.509 Base-Backbone interact. energy: -0.745 local terms energy: -114.326467 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.173 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -323.721067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.721067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.721067 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -102.515 Base-Backbone interact. energy: -0.261 local terms energy: -113.668234 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -32.557 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -288.479572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.479572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.479572 (E_RNA) where: Base-Base interactions energy: -197.037 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.347 local terms energy: -91.095696 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.374 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -299.430769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.430769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.430769 (E_RNA) where: Base-Base interactions energy: -208.210 where: short stacking energy: -74.308 Base-Backbone interact. energy: -0.132 local terms energy: -91.089539 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -236.899506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.899506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.899506 (E_RNA) where: Base-Base interactions energy: -143.210 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.094 local terms energy: -93.596340 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -134.433419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.433419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.433419 (E_RNA) where: Base-Base interactions energy: -55.419 where: short stacking energy: -55.419 Base-Backbone interact. energy: 1.422 local terms energy: -80.435863 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -10.237 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -131.953163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.953163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.953163 (E_RNA) where: Base-Base interactions energy: -60.199 where: short stacking energy: -59.603 Base-Backbone interact. energy: -0.205 local terms energy: -71.549231 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -125.148245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.148245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.148245 (E_RNA) where: Base-Base interactions energy: -49.783 where: short stacking energy: -48.283 Base-Backbone interact. energy: 0.474 local terms energy: -75.839799 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -363.696012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.696012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.696012 (E_RNA) where: Base-Base interactions energy: -242.076 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.329 local terms energy: -121.290422 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -380.770110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.770110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.770110 (E_RNA) where: Base-Base interactions energy: -265.652 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.192 local terms energy: -114.925710 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -324.963882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.963882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.963882 (E_RNA) where: Base-Base interactions energy: -211.239 where: short stacking energy: -99.896 Base-Backbone interact. energy: -0.376 local terms energy: -113.348747 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -14.670 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -323.889788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.889788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.889788 (E_RNA) where: Base-Base interactions energy: -207.227 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.211 local terms energy: -116.451627 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -29.559 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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -297.408610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.408610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.408610 (E_RNA) where: Base-Base interactions energy: -189.692 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.029 local terms energy: -107.687269 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -8.397 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -304.315190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.315190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.315190 (E_RNA) where: Base-Base interactions energy: -204.080 where: short stacking energy: -75.807 Base-Backbone interact. energy: 0.028 local terms energy: -100.262579 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -18.491 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -259.422308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.422308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.422308 (E_RNA) where: Base-Base interactions energy: -169.519 where: short stacking energy: -62.910 Base-Backbone interact. energy: -0.191 local terms energy: -89.711836 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -15.245 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -142.663910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.663910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.663910 (E_RNA) where: Base-Base interactions energy: -62.482 where: short stacking energy: -53.701 Base-Backbone interact. energy: -0.133 local terms energy: -80.049046 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -126.992550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.992550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.992550 (E_RNA) where: Base-Base interactions energy: -52.647 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.238 local terms energy: -74.107948 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -122.456684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.456684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.456684 (E_RNA) where: Base-Base interactions energy: -60.326 where: short stacking energy: -52.131 Base-Backbone interact. energy: -0.487 local terms energy: -61.643811 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -11.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -374.178860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.178860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.178860 (E_RNA) where: Base-Base interactions energy: -258.199 where: short stacking energy: -109.972 Base-Backbone interact. energy: -0.720 local terms energy: -115.260577 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -23.969 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: 61 Temperature: 0.950000 Total energy: -377.792542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.792542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.792542 (E_RNA) where: Base-Base interactions energy: -261.282 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.413 local terms energy: -116.097683 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -312.244692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.244692 (E_RNA) where: Base-Base interactions energy: -208.362 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.957 local terms energy: -102.925044 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -11.565 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: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -328.361649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.361649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.361649 (E_RNA) where: Base-Base interactions energy: -225.695 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.598 local terms energy: -102.068816 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -291.309049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.309049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.309049 (E_RNA) where: Base-Base interactions energy: -205.719 where: short stacking energy: -101.323 Base-Backbone interact. energy: -0.193 local terms energy: -85.397204 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -23.122 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -337.732120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.732120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.732120 (E_RNA) where: Base-Base interactions energy: -240.015 where: short stacking energy: -91.299 Base-Backbone interact. energy: 0.169 local terms energy: -97.886634 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -27.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -258.410288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.410288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.410288 (E_RNA) where: Base-Base interactions energy: -164.291 where: short stacking energy: -67.200 Base-Backbone interact. energy: -1.217 local terms energy: -92.902028 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -16.629 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -126.387449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.387449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.387449 (E_RNA) where: Base-Base interactions energy: -53.583 where: short stacking energy: -51.718 Base-Backbone interact. energy: -0.890 local terms energy: -71.914544 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -115.193670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.193670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.193670 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -38.123 Base-Backbone interact. energy: -0.824 local terms energy: -70.658403 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: 4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -118.957797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.957797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.957797 (E_RNA) where: Base-Base interactions energy: -43.922 where: short stacking energy: -43.381 Base-Backbone interact. energy: -0.239 local terms energy: -74.796621 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -367.623578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.623578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623578 (E_RNA) where: Base-Base interactions energy: -262.242 where: short stacking energy: -111.104 Base-Backbone interact. energy: -0.321 local terms energy: -105.060852 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -359.308970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.308970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.308970 (E_RNA) where: Base-Base interactions energy: -237.578 where: short stacking energy: -96.725 Base-Backbone interact. energy: -0.855 local terms energy: -120.875668 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -21.984 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -343.697228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.697228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.697228 (E_RNA) where: Base-Base interactions energy: -223.066 where: short stacking energy: -115.385 Base-Backbone interact. energy: -0.002 local terms energy: -120.629217 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -33.777 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -303.759867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.759867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.759867 (E_RNA) where: Base-Base interactions energy: -217.348 where: short stacking energy: -96.343 Base-Backbone interact. energy: -0.779 local terms energy: -85.633700 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -345.431098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.431098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.431098 (E_RNA) where: Base-Base interactions energy: -232.222 where: short stacking energy: -98.873 Base-Backbone interact. energy: -0.060 local terms energy: -113.148886 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -297.746592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.746592 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.731 local terms energy: -105.395607 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -241.919896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.919896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.919896 (E_RNA) where: Base-Base interactions energy: -158.511 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.606 local terms energy: -82.802509 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -133.467515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.467515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.467515 (E_RNA) where: Base-Base interactions energy: -60.492 where: short stacking energy: -29.137 Base-Backbone interact. energy: -1.338 local terms energy: -71.637785 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -155.191081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.191081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.191081 (E_RNA) where: Base-Base interactions energy: -82.551 where: short stacking energy: -40.364 Base-Backbone interact. energy: -0.983 local terms energy: -71.657024 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -119.607100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.607100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.607100 (E_RNA) where: Base-Base interactions energy: -51.330 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.731 local terms energy: -67.546094 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -9.806 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -363.056080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.056080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.056080 (E_RNA) where: Base-Base interactions energy: -239.286 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.750 local terms energy: -123.019508 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -358.941012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.941012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.941012 (E_RNA) where: Base-Base interactions energy: -254.169 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.183 local terms energy: -104.588823 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -340.913178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.913178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.913178 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -105.465 Base-Backbone interact. energy: -0.125 local terms energy: -115.520237 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -364.396209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.396209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.396209 (E_RNA) where: Base-Base interactions energy: -256.064 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.053 local terms energy: -108.279267 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -32.076 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: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -296.714047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.714047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.714047 (E_RNA) where: Base-Base interactions energy: -195.301 where: short stacking energy: -90.002 Base-Backbone interact. energy: 0.517 local terms energy: -101.930051 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -18.463 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -239.618020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.618020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.618020 (E_RNA) where: Base-Base interactions energy: -144.251 where: short stacking energy: -78.087 Base-Backbone interact. energy: 0.230 local terms energy: -95.596582 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -269.634135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.634135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.634135 (E_RNA) where: Base-Base interactions energy: -171.016 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.102 local terms energy: -98.516381 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -17.879 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -196.109892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.109892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.109892 (E_RNA) where: Base-Base interactions energy: -109.323 where: short stacking energy: -62.288 Base-Backbone interact. energy: -0.715 local terms energy: -86.071527 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -129.056568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.056568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.056568 (E_RNA) where: Base-Base interactions energy: -53.214 where: short stacking energy: -21.308 Base-Backbone interact. energy: -0.600 local terms energy: -75.242633 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: 6.189 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: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -138.264327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.264327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.264327 (E_RNA) where: Base-Base interactions energy: -72.230 where: short stacking energy: -27.940 Base-Backbone interact. energy: -1.282 local terms energy: -64.753214 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -359.897191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.897191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.897191 (E_RNA) where: Base-Base interactions energy: -236.962 where: short stacking energy: -116.534 Base-Backbone interact. energy: -1.344 local terms energy: -121.591132 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -31.067 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -357.321322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.321322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.321322 (E_RNA) where: Base-Base interactions energy: -240.685 where: short stacking energy: -112.436 Base-Backbone interact. energy: 0.255 local terms energy: -116.891800 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.353 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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -334.805565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.805565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.805565 (E_RNA) where: Base-Base interactions energy: -210.971 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.754 local terms energy: -123.080557 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -29.347 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -354.214804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.214804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.214804 (E_RNA) where: Base-Base interactions energy: -243.068 where: short stacking energy: -95.260 Base-Backbone interact. energy: -0.415 local terms energy: -110.731797 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.666 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: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -303.848497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.848497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.848497 (E_RNA) where: Base-Base interactions energy: -206.456 where: short stacking energy: -84.655 Base-Backbone interact. energy: -1.433 local terms energy: -95.960233 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -256.605168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.605168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.605168 (E_RNA) where: Base-Base interactions energy: -152.409 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.176 local terms energy: -104.020587 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -22.353 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: 64 Temperature: 1.200000 Total energy: -276.636958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.636958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.636958 (E_RNA) where: Base-Base interactions energy: -173.104 where: short stacking energy: -78.179 Base-Backbone interact. energy: -0.233 local terms energy: -103.299899 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -20.429 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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -227.581819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.581819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.581819 (E_RNA) where: Base-Base interactions energy: -139.380 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.215 local terms energy: -87.987071 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -9.092 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -189.892128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.892128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.892128 (E_RNA) where: Base-Base interactions energy: -101.521 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.195 local terms energy: -88.175735 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -10.145 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -137.582126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.582126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.582126 (E_RNA) where: Base-Base interactions energy: -61.221 where: short stacking energy: -38.820 Base-Backbone interact. energy: -0.280 local terms energy: -76.081538 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -368.541419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.541419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.541419 (E_RNA) where: Base-Base interactions energy: -243.914 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.051 local terms energy: -124.576204 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -347.045548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.045548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.045548 (E_RNA) where: Base-Base interactions energy: -225.374 where: short stacking energy: -113.209 Base-Backbone interact. energy: -0.258 local terms energy: -121.413260 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -31.233 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -349.050996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.050996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.050996 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.214 local terms energy: -117.130511 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -310.977078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.977078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.977078 (E_RNA) where: Base-Base interactions energy: -203.818 where: short stacking energy: -89.936 Base-Backbone interact. energy: -0.863 local terms energy: -106.296001 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -15.994 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -355.763559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.763559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.763559 (E_RNA) where: Base-Base interactions energy: -245.142 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.631 local terms energy: -109.990044 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.224 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: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -295.700036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.700036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.700036 (E_RNA) where: Base-Base interactions energy: -182.130 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.315 local terms energy: -113.255190 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -224.172331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.172331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.172331 (E_RNA) where: Base-Base interactions energy: -133.096 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.330 local terms energy: -90.745437 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -226.398729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.398729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.398729 (E_RNA) where: Base-Base interactions energy: -148.713 where: short stacking energy: -65.819 Base-Backbone interact. energy: -0.518 local terms energy: -77.167535 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -199.611776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.611776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.611776 (E_RNA) where: Base-Base interactions energy: -113.617 where: short stacking energy: -56.588 Base-Backbone interact. energy: -0.251 local terms energy: -85.743723 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -7.712 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -156.925347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.925347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.925347 (E_RNA) where: Base-Base interactions energy: -85.797 where: short stacking energy: -46.808 Base-Backbone interact. energy: -0.532 local terms energy: -70.596614 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -346.507460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.507460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.507460 (E_RNA) where: Base-Base interactions energy: -224.579 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.606 local terms energy: -121.322967 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -17.379 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -363.178040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.178040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.178040 (E_RNA) where: Base-Base interactions energy: -239.360 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.116 local terms energy: -123.701877 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -342.923441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.923441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.923441 (E_RNA) where: Base-Base interactions energy: -237.598 where: short stacking energy: -110.893 Base-Backbone interact. energy: -0.894 local terms energy: -104.431807 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -14.034 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: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -319.419286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.419286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.419286 (E_RNA) where: Base-Base interactions energy: -209.748 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.064 local terms energy: -109.608094 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -26.361 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: 66 Temperature: 1.100000 Total energy: -351.482472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.482472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482472 (E_RNA) where: Base-Base interactions energy: -245.546 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.259 local terms energy: -105.677075 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -15.885 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: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -275.760860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.760860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.760860 (E_RNA) where: Base-Base interactions energy: -183.652 where: short stacking energy: -78.585 Base-Backbone interact. energy: -3.636 local terms energy: -88.473300 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -7.496 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: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -229.107917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.107917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.107917 (E_RNA) where: Base-Base interactions energy: -131.705 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.403 local terms energy: -97.000118 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -217.501570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.501570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.501570 (E_RNA) where: Base-Base interactions energy: -127.259 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.187 local terms energy: -90.055349 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -11.522 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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -186.872528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.872528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872528 (E_RNA) where: Base-Base interactions energy: -100.053 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.279 local terms energy: -86.540385 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -9.869 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -136.671767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.671767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.671767 (E_RNA) where: Base-Base interactions energy: -66.671 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.331 local terms energy: -69.670269 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -340.154320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.154320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.154320 (E_RNA) where: Base-Base interactions energy: -216.978 where: short stacking energy: -115.842 Base-Backbone interact. energy: -0.576 local terms energy: -122.600017 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -349.089995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.089995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.089995 (E_RNA) where: Base-Base interactions energy: -228.882 where: short stacking energy: -104.209 Base-Backbone interact. energy: 0.549 local terms energy: -120.757418 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -342.301048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.301048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.301048 (E_RNA) where: Base-Base interactions energy: -231.415 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.558 local terms energy: -110.328302 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -29.233 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -370.089005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.089005 (E_RNA) where: Base-Base interactions energy: -260.240 where: short stacking energy: -101.749 Base-Backbone interact. energy: -0.395 local terms energy: -109.454559 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -21.766 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: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -315.717531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.717531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.717531 (E_RNA) where: Base-Base interactions energy: -202.421 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.052 local terms energy: -113.244550 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -291.688337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.688337 (E_RNA) where: Base-Base interactions energy: -200.129 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.161 local terms energy: -91.398326 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -20.814 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -240.886593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.886593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.886593 (E_RNA) where: Base-Base interactions energy: -135.888 where: short stacking energy: -77.396 Base-Backbone interact. energy: 0.411 local terms energy: -105.409950 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -231.771502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.771502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.771502 (E_RNA) where: Base-Base interactions energy: -147.403 where: short stacking energy: -71.974 Base-Backbone interact. energy: -0.199 local terms energy: -84.169992 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -16.355 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -161.808961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.808961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.808961 (E_RNA) where: Base-Base interactions energy: -93.341 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.641 local terms energy: -67.826218 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -147.860562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.860562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.860562 (E_RNA) where: Base-Base interactions energy: -72.273 where: short stacking energy: -27.472 Base-Backbone interact. energy: -1.286 local terms energy: -74.302302 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -363.620428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.620428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.620428 (E_RNA) where: Base-Base interactions energy: -242.211 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.285 local terms energy: -121.124699 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -350.009030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.009030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.009030 (E_RNA) where: Base-Base interactions energy: -231.748 where: short stacking energy: -119.585 Base-Backbone interact. energy: -1.219 local terms energy: -117.042470 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -347.928284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.928284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.928284 (E_RNA) where: Base-Base interactions energy: -229.635 where: short stacking energy: -107.373 Base-Backbone interact. energy: -0.126 local terms energy: -118.167013 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -26.183 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: 68 Temperature: 1.050000 Total energy: -357.493313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.493313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.493313 (E_RNA) where: Base-Base interactions energy: -245.935 where: short stacking energy: -102.281 Base-Backbone interact. energy: 0.176 local terms energy: -111.733848 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -311.509131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.509131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.509131 (E_RNA) where: Base-Base interactions energy: -205.918 where: short stacking energy: -91.239 Base-Backbone interact. energy: -0.004 local terms energy: -105.587278 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -313.778762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.778762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.778762 (E_RNA) where: Base-Base interactions energy: -209.604 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.603 local terms energy: -103.571751 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -228.563250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.563250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.563250 (E_RNA) where: Base-Base interactions energy: -152.549 where: short stacking energy: -71.746 Base-Backbone interact. energy: 0.161 local terms energy: -76.175202 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -9.447 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: 68 Temperature: 1.250000 Total energy: -208.733809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.733809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.733809 (E_RNA) where: Base-Base interactions energy: -128.333 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.231 local terms energy: -80.170229 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -174.250016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.250016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.250016 (E_RNA) where: Base-Base interactions energy: -103.317 where: short stacking energy: -67.098 Base-Backbone interact. energy: 0.229 local terms energy: -71.162347 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -112.254244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.254244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.254244 (E_RNA) where: Base-Base interactions energy: -39.420 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.375 local terms energy: -72.459159 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -3.470 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -363.549425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.549425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.549425 (E_RNA) where: Base-Base interactions energy: -242.064 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.731 local terms energy: -120.754131 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -364.047491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.047491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.047491 (E_RNA) where: Base-Base interactions energy: -251.173 where: short stacking energy: -102.845 Base-Backbone interact. energy: -0.240 local terms energy: -112.634152 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.946 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -334.538901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.538901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.538901 (E_RNA) where: Base-Base interactions energy: -218.515 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.020 local terms energy: -116.004201 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -360.017742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.017742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.017742 (E_RNA) where: Base-Base interactions energy: -245.728 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.487 local terms energy: -113.802480 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -278.534185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.534185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534185 (E_RNA) where: Base-Base interactions energy: -182.339 where: short stacking energy: -79.978 Base-Backbone interact. energy: -0.324 local terms energy: -95.871184 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -13.893 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -318.381689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.381689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.381689 (E_RNA) where: Base-Base interactions energy: -220.663 where: short stacking energy: -83.697 Base-Backbone interact. energy: -0.322 local terms energy: -97.396827 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -18.778 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: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -221.350772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.350772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.350772 (E_RNA) where: Base-Base interactions energy: -146.821 where: short stacking energy: -67.471 Base-Backbone interact. energy: -2.065 local terms energy: -72.464844 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -204.942590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.942590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.942590 (E_RNA) where: Base-Base interactions energy: -119.897 where: short stacking energy: -56.195 Base-Backbone interact. energy: -0.094 local terms energy: -84.951679 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -182.202234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.202234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.202234 (E_RNA) where: Base-Base interactions energy: -97.990 where: short stacking energy: -52.590 Base-Backbone interact. energy: -1.129 local terms energy: -83.083139 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -123.378176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.378176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.378176 (E_RNA) where: Base-Base interactions energy: -46.277 where: short stacking energy: -38.746 Base-Backbone interact. energy: -0.315 local terms energy: -76.785967 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -11.021 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -368.453707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.453707 (E_RNA) where: Base-Base interactions energy: -242.334 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.100 local terms energy: -126.020548 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -32.045 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -363.209984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.209984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.209984 (E_RNA) where: Base-Base interactions energy: -243.053 where: short stacking energy: -105.596 Base-Backbone interact. energy: 0.855 local terms energy: -121.012328 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -370.125680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.125680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.125680 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -100.898 Base-Backbone interact. energy: -0.538 local terms energy: -117.433081 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -319.683014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.683014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.683014 (E_RNA) where: Base-Base interactions energy: -202.962 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.797 local terms energy: -115.924688 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -328.544342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.544342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.544342 (E_RNA) where: Base-Base interactions energy: -223.309 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.158 local terms energy: -105.077311 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.599 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -252.451839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.451839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.451839 (E_RNA) where: Base-Base interactions energy: -169.554 where: short stacking energy: -71.293 Base-Backbone interact. energy: -0.432 local terms energy: -82.465833 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -222.866395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866395 (E_RNA) where: Base-Base interactions energy: -132.799 where: short stacking energy: -69.104 Base-Backbone interact. energy: 0.414 local terms energy: -90.481336 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -221.093898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.093898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.093898 (E_RNA) where: Base-Base interactions energy: -131.089 where: short stacking energy: -53.990 Base-Backbone interact. energy: -0.340 local terms energy: -89.664928 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -162.458600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.458600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.458600 (E_RNA) where: Base-Base interactions energy: -84.330 where: short stacking energy: -46.024 Base-Backbone interact. energy: -0.514 local terms energy: -77.613945 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -139.427840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.427840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.427840 (E_RNA) where: Base-Base interactions energy: -77.457 where: short stacking energy: -37.803 Base-Backbone interact. energy: -0.249 local terms energy: -61.722320 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -361.593435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.593435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.593435 (E_RNA) where: Base-Base interactions energy: -243.226 where: short stacking energy: -109.231 Base-Backbone interact. energy: -0.738 local terms energy: -117.629349 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -379.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889174 (E_RNA) where: Base-Base interactions energy: -269.507 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.613 local terms energy: -109.768913 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -349.042788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.042788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.042788 (E_RNA) where: Base-Base interactions energy: -232.654 where: short stacking energy: -104.681 Base-Backbone interact. energy: -0.595 local terms energy: -115.793994 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -336.133010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.133010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.133010 (E_RNA) where: Base-Base interactions energy: -227.111 where: short stacking energy: -100.676 Base-Backbone interact. energy: -1.044 local terms energy: -107.978117 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -24.474 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -324.901656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.901656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.901656 (E_RNA) where: Base-Base interactions energy: -213.276 where: short stacking energy: -94.182 Base-Backbone interact. energy: -0.487 local terms energy: -111.138209 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -25.069 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: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -241.508361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.508361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.508361 (E_RNA) where: Base-Base interactions energy: -156.199 where: short stacking energy: -74.181 Base-Backbone interact. energy: 0.271 local terms energy: -85.580368 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -255.868215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.868215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.868215 (E_RNA) where: Base-Base interactions energy: -171.122 where: short stacking energy: -69.752 Base-Backbone interact. energy: -0.847 local terms energy: -83.899393 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -14.609 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: 71 Temperature: 1.250000 Total energy: -205.730989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.730989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.730989 (E_RNA) where: Base-Base interactions energy: -121.554 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.469 local terms energy: -83.708080 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -10.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -125.132741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.132741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.132741 (E_RNA) where: Base-Base interactions energy: -56.543 where: short stacking energy: -43.025 Base-Backbone interact. energy: -0.483 local terms energy: -68.106297 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -159.942222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.942222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.942222 (E_RNA) where: Base-Base interactions energy: -88.895 where: short stacking energy: -44.908 Base-Backbone interact. energy: -0.315 local terms energy: -70.731709 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -374.569431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.569431 (E_RNA) where: Base-Base interactions energy: -266.043 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.240 local terms energy: -108.286445 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -18.735 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -360.457725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.457725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.457725 (E_RNA) where: Base-Base interactions energy: -245.342 where: short stacking energy: -116.746 Base-Backbone interact. energy: -1.808 local terms energy: -113.307883 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -344.965519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.965519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.965519 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.594 local terms energy: -112.125687 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -29.097 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: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -344.885499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.885499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.885499 (E_RNA) where: Base-Base interactions energy: -228.843 where: short stacking energy: -110.493 Base-Backbone interact. energy: -0.020 local terms energy: -116.021968 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -28.731 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -321.214185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.214185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.214185 (E_RNA) where: Base-Base interactions energy: -209.605 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.394 local terms energy: -111.214854 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -269.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.832041 (E_RNA) where: Base-Base interactions energy: -171.742 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.656 local terms energy: -97.433561 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -18.542 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: 72 Temperature: 1.200000 Total energy: -280.293611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.293611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.293611 (E_RNA) where: Base-Base interactions energy: -190.065 where: short stacking energy: -73.263 Base-Backbone interact. energy: -0.829 local terms energy: -89.398885 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -217.873858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.873858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.873858 (E_RNA) where: Base-Base interactions energy: -130.342 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.881 local terms energy: -86.651126 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -14.718 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -170.949934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.949934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.949934 (E_RNA) where: Base-Base interactions energy: -89.894 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.472 local terms energy: -80.583460 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -15.765 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -114.141059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.141059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.141059 (E_RNA) where: Base-Base interactions energy: -38.932 where: short stacking energy: -30.872 Base-Backbone interact. energy: -0.368 local terms energy: -74.841289 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -385.610673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.610673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.610673 (E_RNA) where: Base-Base interactions energy: -268.684 where: short stacking energy: -107.840 Base-Backbone interact. energy: -1.209 local terms energy: -115.717752 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -27.440 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: 73 Temperature: 0.950000 Total energy: -355.542643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.542643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.542643 (E_RNA) where: Base-Base interactions energy: -234.077 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.172 local terms energy: -121.293751 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -348.531650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.531650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.531650 (E_RNA) where: Base-Base interactions energy: -234.120 where: short stacking energy: -98.304 Base-Backbone interact. energy: -0.337 local terms energy: -114.073917 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -26.070 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -311.954407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.954407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.954407 (E_RNA) where: Base-Base interactions energy: -209.883 where: short stacking energy: -96.782 Base-Backbone interact. energy: -0.637 local terms energy: -101.434509 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -19.723 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: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -333.088985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.088985 (E_RNA) where: Base-Base interactions energy: -220.684 where: short stacking energy: -84.201 Base-Backbone interact. energy: -0.580 local terms energy: -111.824601 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -22.666 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: 73 Temperature: 1.150000 Total energy: -295.594374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.594374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.594374 (E_RNA) where: Base-Base interactions energy: -198.209 where: short stacking energy: -89.515 Base-Backbone interact. energy: -1.610 local terms energy: -95.774917 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -19.712 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: 73 Temperature: 1.200000 Total energy: -248.796816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.796816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.796816 (E_RNA) where: Base-Base interactions energy: -158.597 where: short stacking energy: -72.231 Base-Backbone interact. energy: -0.119 local terms energy: -90.080004 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -12.133 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -236.793067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.793067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.793067 (E_RNA) where: Base-Base interactions energy: -154.115 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.337 local terms energy: -82.341411 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -13.227 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -179.115870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.115870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.115870 (E_RNA) where: Base-Base interactions energy: -98.727 where: short stacking energy: -56.336 Base-Backbone interact. energy: -0.244 local terms energy: -80.144469 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -123.670767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.670767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.670767 (E_RNA) where: Base-Base interactions energy: -56.649 where: short stacking energy: -51.302 Base-Backbone interact. energy: 0.219 local terms energy: -67.240951 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -390.867583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.867583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.867583 (E_RNA) where: Base-Base interactions energy: -268.256 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.217 local terms energy: -122.394640 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -342.826389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.826389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.826389 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -101.310 Base-Backbone interact. energy: -0.296 local terms energy: -110.769770 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -27.867 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: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -352.304869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.304869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.304869 (E_RNA) where: Base-Base interactions energy: -243.239 where: short stacking energy: -107.058 Base-Backbone interact. energy: -0.305 local terms energy: -108.760625 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -304.773480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.773480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.773480 (E_RNA) where: Base-Base interactions energy: -195.855 where: short stacking energy: -107.913 Base-Backbone interact. energy: -0.088 local terms energy: -108.831418 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -14.760 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: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -302.942735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.942735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.942735 (E_RNA) where: Base-Base interactions energy: -197.048 where: short stacking energy: -86.784 Base-Backbone interact. energy: 0.116 local terms energy: -106.010612 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -327.781973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.781973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.781973 (E_RNA) where: Base-Base interactions energy: -210.239 where: short stacking energy: -92.676 Base-Backbone interact. energy: -0.198 local terms energy: -117.345156 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -232.812518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.812518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.812518 (E_RNA) where: Base-Base interactions energy: -140.365 where: short stacking energy: -66.957 Base-Backbone interact. energy: -0.028 local terms energy: -92.420130 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -15.125 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -210.666107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.666107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.666107 (E_RNA) where: Base-Base interactions energy: -137.819 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.879 local terms energy: -71.967844 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -7.147 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -123.983294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.983294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.983294 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -20.226 Base-Backbone interact. energy: -0.232 local terms energy: -74.274619 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: 5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -166.203940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.203940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.203940 (E_RNA) where: Base-Base interactions energy: -93.210 where: short stacking energy: -51.514 Base-Backbone interact. energy: 1.768 local terms energy: -74.761392 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -7.037 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -384.159491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.159491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.159491 (E_RNA) where: Base-Base interactions energy: -273.299 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.166 local terms energy: -110.694446 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -351.702424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.702424 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -104.486 Base-Backbone interact. energy: -1.225 local terms energy: -119.941003 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -18.101 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -354.152659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.152659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.152659 (E_RNA) where: Base-Base interactions energy: -243.270 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.135 local terms energy: -110.748042 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -29.863 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: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -322.008492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.008492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.008492 (E_RNA) where: Base-Base interactions energy: -209.311 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.474 local terms energy: -112.223617 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -345.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.659698 (E_RNA) where: Base-Base interactions energy: -223.721 where: short stacking energy: -106.468 Base-Backbone interact. energy: -0.406 local terms energy: -121.532620 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.937 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: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -323.730532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.730532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.730532 (E_RNA) where: Base-Base interactions energy: -216.853 where: short stacking energy: -93.730 Base-Backbone interact. energy: -0.269 local terms energy: -106.608456 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -10.469 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -245.658782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.658782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.658782 (E_RNA) where: Base-Base interactions energy: -147.461 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.185 local terms energy: -98.013147 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -9.893 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -226.216363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.216363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.216363 (E_RNA) where: Base-Base interactions energy: -136.648 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.525 local terms energy: -89.043652 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -10.809 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: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -163.635134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.635134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.635134 (E_RNA) where: Base-Base interactions energy: -92.387 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.321 local terms energy: -70.927041 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -162.824147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.824147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.824147 (E_RNA) where: Base-Base interactions energy: -91.044 where: short stacking energy: -50.528 Base-Backbone interact. energy: -0.268 local terms energy: -71.512084 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -383.639990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.639990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.639990 (E_RNA) where: Base-Base interactions energy: -254.778 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.217 local terms energy: -128.645015 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -372.866961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.866961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.866961 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.004 local terms energy: -114.883917 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -15.112 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -353.998724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.998724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.998724 (E_RNA) where: Base-Base interactions energy: -240.029 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.397 local terms energy: -113.572699 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -31.684 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: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -317.974332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.974332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.974332 (E_RNA) where: Base-Base interactions energy: -209.324 where: short stacking energy: -101.310 Base-Backbone interact. energy: -0.022 local terms energy: -108.628158 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -322.161119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.161119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.161119 (E_RNA) where: Base-Base interactions energy: -215.628 where: short stacking energy: -100.967 Base-Backbone interact. energy: -0.339 local terms energy: -106.194074 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -31.847 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -319.906071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.906071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.906071 (E_RNA) where: Base-Base interactions energy: -218.599 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.333 local terms energy: -100.974666 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -244.998448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.998448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998448 (E_RNA) where: Base-Base interactions energy: -155.817 where: short stacking energy: -75.204 Base-Backbone interact. energy: 2.307 local terms energy: -91.488632 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -216.659466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.659466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.659466 (E_RNA) where: Base-Base interactions energy: -146.847 where: short stacking energy: -73.206 Base-Backbone interact. energy: -0.087 local terms energy: -69.726266 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -148.859375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.859375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.859375 (E_RNA) where: Base-Base interactions energy: -83.788 where: short stacking energy: -55.139 Base-Backbone interact. energy: 0.068 local terms energy: -65.139988 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -1.725 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -115.267411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.267411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.267411 (E_RNA) where: Base-Base interactions energy: -55.881 where: short stacking energy: -36.077 Base-Backbone interact. energy: -0.603 local terms energy: -58.783242 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -368.483045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.483045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.483045 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.273 local terms energy: -113.460253 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -356.045450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.045450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.045450 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.190 local terms energy: -111.534782 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -371.185692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.185692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.185692 (E_RNA) where: Base-Base interactions energy: -261.146 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.011 local terms energy: -110.029199 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -325.931052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.931052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.931052 (E_RNA) where: Base-Base interactions energy: -208.959 where: short stacking energy: -93.135 Base-Backbone interact. energy: -0.291 local terms energy: -116.680920 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -28.418 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -326.459139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.459139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.459139 (E_RNA) where: Base-Base interactions energy: -224.850 where: short stacking energy: -92.004 Base-Backbone interact. energy: 0.888 local terms energy: -102.497458 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -22.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -318.886417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.886417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.886417 (E_RNA) where: Base-Base interactions energy: -214.571 where: short stacking energy: -95.828 Base-Backbone interact. energy: -0.071 local terms energy: -104.244301 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -233.823215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.823215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.823215 (E_RNA) where: Base-Base interactions energy: -142.299 where: short stacking energy: -68.887 Base-Backbone interact. energy: -0.892 local terms energy: -90.632403 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -165.443726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.443726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.443726 (E_RNA) where: Base-Base interactions energy: -82.143 where: short stacking energy: -50.538 Base-Backbone interact. energy: -0.123 local terms energy: -83.177500 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -12.586 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: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -223.011556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.011556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.011556 (E_RNA) where: Base-Base interactions energy: -140.212 where: short stacking energy: -64.247 Base-Backbone interact. energy: 1.061 local terms energy: -83.860599 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -103.982313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.982313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.982313 (E_RNA) where: Base-Base interactions energy: -47.973 where: short stacking energy: -36.695 Base-Backbone interact. energy: 0.075 local terms energy: -56.083740 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: 2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -362.237419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.237419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.237419 (E_RNA) where: Base-Base interactions energy: -247.370 where: short stacking energy: -112.707 Base-Backbone interact. energy: -0.023 local terms energy: -114.844928 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -356.642145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.642145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.642145 (E_RNA) where: Base-Base interactions energy: -242.435 where: short stacking energy: -107.314 Base-Backbone interact. energy: -0.947 local terms energy: -113.260629 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -13.029 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -333.334803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.334803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.334803 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -100.961 Base-Backbone interact. energy: 0.246 local terms energy: -118.506385 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -361.735499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.735499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.735499 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -95.702 Base-Backbone interact. energy: -0.142 local terms energy: -113.143150 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -28.363 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -310.120855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.120855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.120855 (E_RNA) where: Base-Base interactions energy: -208.830 where: short stacking energy: -93.493 Base-Backbone interact. energy: 1.501 local terms energy: -102.792222 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -20.314 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: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -315.804442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.804442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.804442 (E_RNA) where: Base-Base interactions energy: -206.347 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.260 local terms energy: -109.196607 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -27.446 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -231.550000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.550000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.550000 (E_RNA) where: Base-Base interactions energy: -144.046 where: short stacking energy: -62.521 Base-Backbone interact. energy: -0.745 local terms energy: -86.759031 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -11.815 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -176.851613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.851613 (E_RNA) where: Base-Base interactions energy: -103.665 where: short stacking energy: -57.545 Base-Backbone interact. energy: 0.241 local terms energy: -73.427863 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -235.946187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.946187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.946187 (E_RNA) where: Base-Base interactions energy: -163.886 where: short stacking energy: -69.834 Base-Backbone interact. energy: -0.368 local terms energy: -71.692809 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -141.505811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.505811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.505811 (E_RNA) where: Base-Base interactions energy: -65.847 where: short stacking energy: -42.880 Base-Backbone interact. energy: -0.550 local terms energy: -75.108557 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -370.929481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.929481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929481 (E_RNA) where: Base-Base interactions energy: -250.445 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.366 local terms energy: -120.119189 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -30.633 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -324.773737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.773737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.773737 (E_RNA) where: Base-Base interactions energy: -205.279 where: short stacking energy: -102.156 Base-Backbone interact. energy: -1.017 local terms energy: -118.477265 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -344.950739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.950739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.950739 (E_RNA) where: Base-Base interactions energy: -231.456 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.187 local terms energy: -113.307689 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -347.575654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.575654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.575654 (E_RNA) where: Base-Base interactions energy: -243.050 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.557 local terms energy: -103.969101 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -22.002 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -323.729741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.729741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.729741 (E_RNA) where: Base-Base interactions energy: -213.982 where: short stacking energy: -90.302 Base-Backbone interact. energy: 2.144 local terms energy: -111.892279 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -306.109363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.109363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.109363 (E_RNA) where: Base-Base interactions energy: -204.086 where: short stacking energy: -78.004 Base-Backbone interact. energy: 0.212 local terms energy: -102.235802 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -12.276 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -227.186607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.186607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.186607 (E_RNA) where: Base-Base interactions energy: -142.162 where: short stacking energy: -69.841 Base-Backbone interact. energy: -0.173 local terms energy: -84.850805 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -15.109 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -264.955409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.955409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.955409 (E_RNA) where: Base-Base interactions energy: -174.376 where: short stacking energy: -69.288 Base-Backbone interact. energy: -0.468 local terms energy: -90.111445 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -155.681023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.681023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.681023 (E_RNA) where: Base-Base interactions energy: -89.976 where: short stacking energy: -46.808 Base-Backbone interact. energy: 1.922 local terms energy: -67.626829 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -113.358246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.358246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.358246 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -40.202 Base-Backbone interact. energy: 5.365 local terms energy: -70.235129 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -367.288106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.288106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.288106 (E_RNA) where: Base-Base interactions energy: -237.072 where: short stacking energy: -118.904 Base-Backbone interact. energy: -0.290 local terms energy: -129.926327 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -35.416 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -329.597878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.597878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.597878 (E_RNA) where: Base-Base interactions energy: -210.435 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.318 local terms energy: -118.844969 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -371.028867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.028867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.028867 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -98.847 Base-Backbone interact. energy: 0.644 local terms energy: -114.522979 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -17.385 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -347.772483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.772483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.772483 (E_RNA) where: Base-Base interactions energy: -227.831 where: short stacking energy: -108.036 Base-Backbone interact. energy: -0.092 local terms energy: -119.849716 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -332.152718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.152718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.152718 (E_RNA) where: Base-Base interactions energy: -223.016 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.321 local terms energy: -108.816000 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -27.748 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -314.883108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.883108 (E_RNA) where: Base-Base interactions energy: -217.479 where: short stacking energy: -102.129 Base-Backbone interact. energy: -1.281 local terms energy: -96.123672 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -247.536978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.536978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.536978 (E_RNA) where: Base-Base interactions energy: -152.239 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.259 local terms energy: -95.039280 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -241.867602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.867602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.867602 (E_RNA) where: Base-Base interactions energy: -150.958 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.134 local terms energy: -90.775731 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -135.232515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.232515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.232515 (E_RNA) where: Base-Base interactions energy: -58.664 where: short stacking energy: -58.664 Base-Backbone interact. energy: -0.111 local terms energy: -76.458129 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -141.689372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.689372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.689372 (E_RNA) where: Base-Base interactions energy: -71.064 where: short stacking energy: -46.678 Base-Backbone interact. energy: -1.177 local terms energy: -69.448391 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -12.904 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -363.458656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.458656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.458656 (E_RNA) where: Base-Base interactions energy: -241.984 where: short stacking energy: -114.192 Base-Backbone interact. energy: 0.079 local terms energy: -121.553256 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -364.778817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.778817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.778817 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -96.800 Base-Backbone interact. energy: 1.405 local terms energy: -117.829869 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -25.983 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: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -339.806167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.806167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.806167 (E_RNA) where: Base-Base interactions energy: -233.042 where: short stacking energy: -106.288 Base-Backbone interact. energy: 0.417 local terms energy: -107.181319 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -28.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -342.074551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.074551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.074551 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -94.837 Base-Backbone interact. energy: 0.097 local terms energy: -116.016431 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -336.271278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.271278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271278 (E_RNA) where: Base-Base interactions energy: -236.997 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.304 local terms energy: -98.970739 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -306.672574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.672574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.672574 (E_RNA) where: Base-Base interactions energy: -201.357 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.500 local terms energy: -104.814958 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -27.000 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -226.196241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.196241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.196241 (E_RNA) where: Base-Base interactions energy: -143.674 where: short stacking energy: -67.895 Base-Backbone interact. energy: -0.554 local terms energy: -81.968714 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -205.789643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.789643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.789643 (E_RNA) where: Base-Base interactions energy: -116.720 where: short stacking energy: -62.332 Base-Backbone interact. energy: -0.809 local terms energy: -88.260774 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -10.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -125.369616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.369616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.369616 (E_RNA) where: Base-Base interactions energy: -48.103 where: short stacking energy: -45.745 Base-Backbone interact. energy: -0.280 local terms energy: -76.987231 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -157.337315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.337315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.337315 (E_RNA) where: Base-Base interactions energy: -83.496 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.365 local terms energy: -73.475919 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -386.534728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.534728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.534728 (E_RNA) where: Base-Base interactions energy: -265.075 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.210 local terms energy: -121.249608 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -21.924 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -361.749375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.749375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.749375 (E_RNA) where: Base-Base interactions energy: -243.496 where: short stacking energy: -110.284 Base-Backbone interact. energy: -0.069 local terms energy: -118.184026 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -31.718 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -352.413826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.413826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.413826 (E_RNA) where: Base-Base interactions energy: -240.792 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.638 local terms energy: -110.983540 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -318.364373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.364373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.364373 (E_RNA) where: Base-Base interactions energy: -225.642 where: short stacking energy: -104.567 Base-Backbone interact. energy: -1.115 local terms energy: -91.607752 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -15.184 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -338.216347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.216347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.216347 (E_RNA) where: Base-Base interactions energy: -234.278 where: short stacking energy: -108.790 Base-Backbone interact. energy: -0.120 local terms energy: -103.818506 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -313.423975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.423975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.423975 (E_RNA) where: Base-Base interactions energy: -210.343 where: short stacking energy: -95.167 Base-Backbone interact. energy: 2.896 local terms energy: -105.976867 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -29.232 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -226.299564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.299564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.299564 (E_RNA) where: Base-Base interactions energy: -131.297 where: short stacking energy: -69.391 Base-Backbone interact. energy: -0.109 local terms energy: -94.893622 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -238.824480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.824480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.824480 (E_RNA) where: Base-Base interactions energy: -149.635 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.245 local terms energy: -88.943818 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -9.017 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -127.219637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.219637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.219637 (E_RNA) where: Base-Base interactions energy: -47.362 where: short stacking energy: -46.226 Base-Backbone interact. energy: -1.095 local terms energy: -78.762586 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -127.582839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.582839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.582839 (E_RNA) where: Base-Base interactions energy: -38.217 where: short stacking energy: -36.622 Base-Backbone interact. energy: 0.694 local terms energy: -90.060260 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -9.933 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: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -382.633393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.633393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.633393 (E_RNA) where: Base-Base interactions energy: -264.227 where: short stacking energy: -107.361 Base-Backbone interact. energy: -0.159 local terms energy: -118.247589 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -352.831622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.831622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.831622 (E_RNA) where: Base-Base interactions energy: -236.669 where: short stacking energy: -94.754 Base-Backbone interact. energy: -0.189 local terms energy: -115.973401 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.160 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: 83 Temperature: 1.000000 Total energy: -348.464953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.464953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.464953 (E_RNA) where: Base-Base interactions energy: -231.269 where: short stacking energy: -107.609 Base-Backbone interact. energy: -1.117 local terms energy: -116.078571 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -11.491 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: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -352.641685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.641685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.641685 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -98.310 Base-Backbone interact. energy: -0.957 local terms energy: -99.840220 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -8.742 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -274.747738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.747738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.747738 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.983 local terms energy: -92.354691 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -21.110 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -290.765706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.765706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.765706 (E_RNA) where: Base-Base interactions energy: -192.022 where: short stacking energy: -84.745 Base-Backbone interact. energy: 0.049 local terms energy: -98.793389 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.053 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -254.287021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.287021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.287021 (E_RNA) where: Base-Base interactions energy: -154.972 where: short stacking energy: -92.355 Base-Backbone interact. energy: 1.501 local terms energy: -100.816609 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -12.328 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -157.128718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.128718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.128718 (E_RNA) where: Base-Base interactions energy: -84.771 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.162 local terms energy: -72.196252 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -125.106606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.106606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.106606 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -42.434 Base-Backbone interact. energy: 0.712 local terms energy: -82.861624 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -119.397526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.397526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.397526 (E_RNA) where: Base-Base interactions energy: -52.683 where: short stacking energy: -34.610 Base-Backbone interact. energy: 0.192 local terms energy: -66.906761 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: 4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -364.331352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.331352 (E_RNA) where: Base-Base interactions energy: -243.254 where: short stacking energy: -110.140 Base-Backbone interact. energy: -0.768 local terms energy: -120.308801 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -377.588054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.588054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.588054 (E_RNA) where: Base-Base interactions energy: -263.543 where: short stacking energy: -113.357 Base-Backbone interact. energy: -0.176 local terms energy: -113.869516 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -346.296105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.296105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.296105 (E_RNA) where: Base-Base interactions energy: -233.662 where: short stacking energy: -94.492 Base-Backbone interact. energy: -0.290 local terms energy: -112.344791 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -345.386750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.386750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.386750 (E_RNA) where: Base-Base interactions energy: -229.854 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.151 local terms energy: -115.381767 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -313.074281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.074281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.074281 (E_RNA) where: Base-Base interactions energy: -201.977 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.505 local terms energy: -110.592623 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -245.297244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.297244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.297244 (E_RNA) where: Base-Base interactions energy: -159.387 where: short stacking energy: -73.755 Base-Backbone interact. energy: -1.457 local terms energy: -84.452760 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -216.473109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.473109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.473109 (E_RNA) where: Base-Base interactions energy: -127.972 where: short stacking energy: -73.533 Base-Backbone interact. energy: 0.332 local terms energy: -88.832997 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.143 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -180.424700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.424700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.424700 (E_RNA) where: Base-Base interactions energy: -103.330 where: short stacking energy: -54.756 Base-Backbone interact. energy: 1.287 local terms energy: -78.381864 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -5.171 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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -121.341792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.341792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.341792 (E_RNA) where: Base-Base interactions energy: -55.396 where: short stacking energy: -46.646 Base-Backbone interact. energy: -0.382 local terms energy: -65.564013 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -2.183 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -115.374048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.374048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.374048 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -37.694 Base-Backbone interact. energy: -0.440 local terms energy: -71.844395 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -364.166015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.166015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.166015 (E_RNA) where: Base-Base interactions energy: -243.667 where: short stacking energy: -105.904 Base-Backbone interact. energy: -1.254 local terms energy: -119.244964 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -30.277 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -352.678653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.678653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.678653 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -109.978 Base-Backbone interact. energy: 0.483 local terms energy: -119.816758 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -369.105418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.105418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105418 (E_RNA) where: Base-Base interactions energy: -253.215 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.452 local terms energy: -115.438216 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -18.336 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -325.797576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.797576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.797576 (E_RNA) where: Base-Base interactions energy: -212.462 where: short stacking energy: -106.812 Base-Backbone interact. energy: -1.244 local terms energy: -112.092314 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -348.217470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.217470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.217470 (E_RNA) where: Base-Base interactions energy: -233.101 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.190 local terms energy: -114.926202 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -35.048 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: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -217.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.090025 (E_RNA) where: Base-Base interactions energy: -135.202 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.470 local terms energy: -81.418320 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -241.789632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.789632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.789632 (E_RNA) where: Base-Base interactions energy: -155.385 where: short stacking energy: -71.733 Base-Backbone interact. energy: -0.180 local terms energy: -86.224212 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -15.232 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: 85 Temperature: 1.250000 Total energy: -161.712374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.712374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.712374 (E_RNA) where: Base-Base interactions energy: -70.511 where: short stacking energy: -60.030 Base-Backbone interact. energy: -0.161 local terms energy: -91.040681 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -11.942 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -155.869266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.869266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.869266 (E_RNA) where: Base-Base interactions energy: -83.576 where: short stacking energy: -30.558 Base-Backbone interact. energy: -1.468 local terms energy: -70.825429 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -113.622137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.622137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.622137 (E_RNA) where: Base-Base interactions energy: -37.993 where: short stacking energy: -24.233 Base-Backbone interact. energy: -0.390 local terms energy: -75.239442 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: 7.364 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: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -356.764664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.764664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.764664 (E_RNA) where: Base-Base interactions energy: -241.176 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.020 local terms energy: -115.568978 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -358.511200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.511200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.511200 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -106.464 Base-Backbone interact. energy: 0.863 local terms energy: -118.576416 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -30.336 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -368.681256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.681256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.681256 (E_RNA) where: Base-Base interactions energy: -262.705 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.161 local terms energy: -105.815054 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -17.997 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -334.609850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.609850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.609850 (E_RNA) where: Base-Base interactions energy: -222.068 where: short stacking energy: -97.517 Base-Backbone interact. energy: -0.106 local terms energy: -112.435981 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -319.902666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.902666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.902666 (E_RNA) where: Base-Base interactions energy: -209.500 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.200 local terms energy: -110.201849 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -13.198 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -240.672743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.672743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.672743 (E_RNA) where: Base-Base interactions energy: -143.922 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.445 local terms energy: -96.304940 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -252.036982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.036982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.036982 (E_RNA) where: Base-Base interactions energy: -168.884 where: short stacking energy: -81.418 Base-Backbone interact. energy: -1.051 local terms energy: -82.102347 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -12.127 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -123.572344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.572344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.572344 (E_RNA) where: Base-Base interactions energy: -47.406 where: short stacking energy: -47.406 Base-Backbone interact. energy: 1.129 local terms energy: -77.295049 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -133.512169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.512169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.512169 (E_RNA) where: Base-Base interactions energy: -64.768 where: short stacking energy: -56.367 Base-Backbone interact. energy: 1.152 local terms energy: -69.895758 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -9.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -116.314163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.314163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.314163 (E_RNA) where: Base-Base interactions energy: -41.654 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.530 local terms energy: -74.130568 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -363.295353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.295353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.295353 (E_RNA) where: Base-Base interactions energy: -244.426 where: short stacking energy: -113.254 Base-Backbone interact. energy: -0.913 local terms energy: -117.956047 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.209 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -386.279819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.279819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.279819 (E_RNA) where: Base-Base interactions energy: -269.722 where: short stacking energy: -97.096 Base-Backbone interact. energy: -0.684 local terms energy: -115.873817 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -23.873 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -335.524447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.524447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.524447 (E_RNA) where: Base-Base interactions energy: -227.684 where: short stacking energy: -87.193 Base-Backbone interact. energy: -0.995 local terms energy: -106.845770 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -340.850855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850855 (E_RNA) where: Base-Base interactions energy: -225.173 where: short stacking energy: -103.816 Base-Backbone interact. energy: 0.752 local terms energy: -116.430794 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -27.689 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -313.333450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.333450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.333450 (E_RNA) where: Base-Base interactions energy: -211.553 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.718 local terms energy: -101.061968 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -22.258 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: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -292.777869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.777869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.777869 (E_RNA) where: Base-Base interactions energy: -189.275 where: short stacking energy: -88.274 Base-Backbone interact. energy: -0.245 local terms energy: -103.258017 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -238.460596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.460596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.460596 (E_RNA) where: Base-Base interactions energy: -146.333 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.379 local terms energy: -91.747832 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -18.078 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -122.582750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.582750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.582750 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -34.097 Base-Backbone interact. energy: -0.545 local terms energy: -74.812188 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -114.759650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.759650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.759650 (E_RNA) where: Base-Base interactions energy: -35.062 where: short stacking energy: -33.193 Base-Backbone interact. energy: 1.101 local terms energy: -80.798911 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -126.734772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.734772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.734772 (E_RNA) where: Base-Base interactions energy: -59.365 where: short stacking energy: -44.354 Base-Backbone interact. energy: -0.035 local terms energy: -67.334621 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -391.166703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166703 (E_RNA) where: Base-Base interactions energy: -278.374 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.418 local terms energy: -112.374291 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -354.294314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.294314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.294314 (E_RNA) where: Base-Base interactions energy: -232.525 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.011 local terms energy: -121.758044 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -332.501258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.501258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.501258 (E_RNA) where: Base-Base interactions energy: -224.936 where: short stacking energy: -90.846 Base-Backbone interact. energy: -0.389 local terms energy: -107.175698 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -329.483633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.483633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.483633 (E_RNA) where: Base-Base interactions energy: -228.585 where: short stacking energy: -96.377 Base-Backbone interact. energy: -1.109 local terms energy: -99.789198 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -296.046709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.046709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.046709 (E_RNA) where: Base-Base interactions energy: -196.040 where: short stacking energy: -78.055 Base-Backbone interact. energy: -0.498 local terms energy: -99.509331 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -289.658271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.658271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.658271 (E_RNA) where: Base-Base interactions energy: -175.685 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.332 local terms energy: -113.641395 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -246.844612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.844612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.844612 (E_RNA) where: Base-Base interactions energy: -150.876 where: short stacking energy: -82.599 Base-Backbone interact. energy: -0.270 local terms energy: -95.699443 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -129.899687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.899687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.899687 (E_RNA) where: Base-Base interactions energy: -51.734 where: short stacking energy: -36.771 Base-Backbone interact. energy: -0.777 local terms energy: -77.388395 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -5.849 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -147.246958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.246958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.246958 (E_RNA) where: Base-Base interactions energy: -74.409 where: short stacking energy: -41.200 Base-Backbone interact. energy: -0.571 local terms energy: -72.267406 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -128.720522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.720522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.720522 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -37.799 Base-Backbone interact. energy: 1.327 local terms energy: -85.041517 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -383.693164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.693164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.693164 (E_RNA) where: Base-Base interactions energy: -268.387 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.386 local terms energy: -114.919315 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -367.502211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.502211 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -124.129 Base-Backbone interact. energy: -2.735 local terms energy: -116.367680 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -32.393 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -329.752409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.752409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.752409 (E_RNA) where: Base-Base interactions energy: -225.041 where: short stacking energy: -100.099 Base-Backbone interact. energy: 0.589 local terms energy: -105.300379 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -26.542 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -315.091628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.091628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.091628 (E_RNA) where: Base-Base interactions energy: -206.453 where: short stacking energy: -82.698 Base-Backbone interact. energy: 0.435 local terms energy: -109.073856 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -290.152624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.152624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.152624 (E_RNA) where: Base-Base interactions energy: -190.363 where: short stacking energy: -83.179 Base-Backbone interact. energy: -0.253 local terms energy: -99.536550 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -300.001208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.001208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.001208 (E_RNA) where: Base-Base interactions energy: -201.192 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.120 local terms energy: -98.688898 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -227.861654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.861654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.861654 (E_RNA) where: Base-Base interactions energy: -133.922 where: short stacking energy: -68.564 Base-Backbone interact. energy: -0.360 local terms energy: -93.579442 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -14.340 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -147.155349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.155349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.155349 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -43.715 Base-Backbone interact. energy: -2.867 local terms energy: -74.908816 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -139.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.263551 (E_RNA) where: Base-Base interactions energy: -54.962 where: short stacking energy: -44.793 Base-Backbone interact. energy: -0.661 local terms energy: -83.640904 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -117.823851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.823851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.823851 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -33.050 Base-Backbone interact. energy: -0.176 local terms energy: -74.658659 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: 3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -380.080279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.080279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.080279 (E_RNA) where: Base-Base interactions energy: -267.054 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.176 local terms energy: -112.850663 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -29.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -353.333375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.333375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.333375 (E_RNA) where: Base-Base interactions energy: -233.185 where: short stacking energy: -98.050 Base-Backbone interact. energy: 0.154 local terms energy: -120.301711 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -356.966987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.966987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.966987 (E_RNA) where: Base-Base interactions energy: -244.728 where: short stacking energy: -102.523 Base-Backbone interact. energy: -0.313 local terms energy: -111.925956 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -336.625218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.625218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.625218 (E_RNA) where: Base-Base interactions energy: -224.204 where: short stacking energy: -101.356 Base-Backbone interact. energy: 0.506 local terms energy: -112.927092 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -27.443 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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -313.946076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.946076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.946076 (E_RNA) where: Base-Base interactions energy: -204.041 where: short stacking energy: -98.275 Base-Backbone interact. energy: -0.727 local terms energy: -109.177934 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -302.607904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.607904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.607904 (E_RNA) where: Base-Base interactions energy: -207.616 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.211 local terms energy: -94.780239 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -224.853625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.853625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.853625 (E_RNA) where: Base-Base interactions energy: -135.211 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.011 local terms energy: -89.631384 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -21.712 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -165.113097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.113097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.113097 (E_RNA) where: Base-Base interactions energy: -81.212 where: short stacking energy: -47.717 Base-Backbone interact. energy: 2.445 local terms energy: -86.345570 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -135.067008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.067008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.067008 (E_RNA) where: Base-Base interactions energy: -59.909 where: short stacking energy: -47.645 Base-Backbone interact. energy: -0.106 local terms energy: -75.052093 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: 0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -119.325043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.325043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.325043 (E_RNA) where: Base-Base interactions energy: -44.597 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.456 local terms energy: -74.272038 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: 3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -384.892264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.892264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.892264 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -105.616 Base-Backbone interact. energy: -0.266 local terms energy: -122.580600 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -28.560 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: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -357.486526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.486526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.486526 (E_RNA) where: Base-Base interactions energy: -241.076 where: short stacking energy: -104.352 Base-Backbone interact. energy: -0.335 local terms energy: -116.075570 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -23.234 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -334.283889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.283889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.283889 (E_RNA) where: Base-Base interactions energy: -221.068 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.014 local terms energy: -113.201714 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -15.139 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: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -320.817984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.817984 (E_RNA) where: Base-Base interactions energy: -205.273 where: short stacking energy: -110.475 Base-Backbone interact. energy: -0.298 local terms energy: -115.246479 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -340.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.912120 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.091 local terms energy: -108.795192 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -29.036 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: 91 Temperature: 1.150000 Total energy: -295.359509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.359509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.359509 (E_RNA) where: Base-Base interactions energy: -193.923 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.216 local terms energy: -101.220124 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -250.395082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.395082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.395082 (E_RNA) where: Base-Base interactions energy: -153.144 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.030 local terms energy: -97.220796 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -169.650400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.650400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.650400 (E_RNA) where: Base-Base interactions energy: -84.184 where: short stacking energy: -57.108 Base-Backbone interact. energy: -0.209 local terms energy: -85.257103 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -113.746259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.746259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.746259 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -30.226 Base-Backbone interact. energy: 0.511 local terms energy: -65.204816 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -109.556117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.556117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.556117 (E_RNA) where: Base-Base interactions energy: -41.274 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.581 local terms energy: -67.701456 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: 4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -381.459596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.459596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.459596 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.427 local terms energy: -112.423187 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -349.570785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.570785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.570785 (E_RNA) where: Base-Base interactions energy: -230.367 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.658 local terms energy: -118.546313 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -27.913 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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -325.413629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.413629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.413629 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.004 local terms energy: -108.962262 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -29.846 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -329.994845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.994845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.994845 (E_RNA) where: Base-Base interactions energy: -223.575 where: short stacking energy: -98.177 Base-Backbone interact. energy: -0.294 local terms energy: -106.125977 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -11.890 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -335.484412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.484412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.484412 (E_RNA) where: Base-Base interactions energy: -235.359 where: short stacking energy: -95.556 Base-Backbone interact. energy: -0.189 local terms energy: -99.936378 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -284.363189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.363189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.363189 (E_RNA) where: Base-Base interactions energy: -194.522 where: short stacking energy: -97.393 Base-Backbone interact. energy: -0.058 local terms energy: -89.783246 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -11.820 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -243.235074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.235074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.235074 (E_RNA) where: Base-Base interactions energy: -148.024 where: short stacking energy: -77.357 Base-Backbone interact. energy: -0.203 local terms energy: -95.008171 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -129.946856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.946856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.946856 (E_RNA) where: Base-Base interactions energy: -51.314 where: short stacking energy: -42.237 Base-Backbone interact. energy: -0.352 local terms energy: -78.280665 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -129.385254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.385254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.385254 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.193 local terms energy: -81.250195 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -113.723125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.723125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.723125 (E_RNA) where: Base-Base interactions energy: -49.145 where: short stacking energy: -39.695 Base-Backbone interact. energy: 2.315 local terms energy: -66.892548 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: 4.158 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: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -392.237707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.237707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.237707 (E_RNA) where: Base-Base interactions energy: -274.539 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.291 local terms energy: -117.408192 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -20.512 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: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -357.020712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.020712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.020712 (E_RNA) where: Base-Base interactions energy: -242.758 where: short stacking energy: -109.737 Base-Backbone interact. energy: -1.678 local terms energy: -112.585266 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.963 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -315.490800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.490800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.490800 (E_RNA) where: Base-Base interactions energy: -202.970 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.491 local terms energy: -112.029257 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -353.141587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.141587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.141587 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.011 local terms energy: -103.063075 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.348 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: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -336.705785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.705785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.705785 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -99.932 Base-Backbone interact. energy: -0.399 local terms energy: -108.612506 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -301.753772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.753772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.753772 (E_RNA) where: Base-Base interactions energy: -201.342 where: short stacking energy: -92.850 Base-Backbone interact. energy: -0.316 local terms energy: -100.095310 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -238.594100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.594100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.594100 (E_RNA) where: Base-Base interactions energy: -143.025 where: short stacking energy: -67.039 Base-Backbone interact. energy: 1.861 local terms energy: -97.430503 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -16.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -138.529151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.529151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.529151 (E_RNA) where: Base-Base interactions energy: -57.804 where: short stacking energy: -57.804 Base-Backbone interact. energy: -1.043 local terms energy: -79.682313 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -106.246880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.246880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.246880 (E_RNA) where: Base-Base interactions energy: -40.045 where: short stacking energy: -32.535 Base-Backbone interact. energy: -0.308 local terms energy: -65.894371 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -120.053204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.053204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.053204 (E_RNA) where: Base-Base interactions energy: -48.580 where: short stacking energy: -48.580 Base-Backbone interact. energy: 2.818 local terms energy: -74.291815 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -12.035 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -358.591974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.591974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.591974 (E_RNA) where: Base-Base interactions energy: -236.717 where: short stacking energy: -109.493 Base-Backbone interact. energy: -0.159 local terms energy: -121.715933 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -389.722626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.722626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.722626 (E_RNA) where: Base-Base interactions energy: -270.606 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.456 local terms energy: -118.660620 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -349.603200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.603200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.603200 (E_RNA) where: Base-Base interactions energy: -228.317 where: short stacking energy: -108.618 Base-Backbone interact. energy: -0.361 local terms energy: -120.925529 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -32.679 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -321.145676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.145676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.145676 (E_RNA) where: Base-Base interactions energy: -208.848 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.707 local terms energy: -111.591573 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -18.794 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -331.358843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.358843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.358843 (E_RNA) where: Base-Base interactions energy: -216.353 where: short stacking energy: -96.123 Base-Backbone interact. energy: -1.882 local terms energy: -113.124203 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -12.967 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -284.789467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.789467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.789467 (E_RNA) where: Base-Base interactions energy: -192.223 where: short stacking energy: -87.440 Base-Backbone interact. energy: 0.671 local terms energy: -93.237939 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -19.654 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -223.511550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.511550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.511550 (E_RNA) where: Base-Base interactions energy: -131.208 where: short stacking energy: -66.980 Base-Backbone interact. energy: 0.373 local terms energy: -92.676949 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -125.269497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.269497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.269497 (E_RNA) where: Base-Base interactions energy: -48.214 where: short stacking energy: -44.403 Base-Backbone interact. energy: -0.493 local terms energy: -76.562409 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -4.618 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: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -160.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.279727 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.208 local terms energy: -63.524068 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -10.769 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -118.627556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.627556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.627556 (E_RNA) where: Base-Base interactions energy: -48.028 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.014 local terms energy: -70.585542 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -373.651460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.651460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.651460 (E_RNA) where: Base-Base interactions energy: -245.180 where: short stacking energy: -117.680 Base-Backbone interact. energy: -1.791 local terms energy: -126.680793 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.935 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -388.417358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.417358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.417358 (E_RNA) where: Base-Base interactions energy: -269.188 where: short stacking energy: -109.944 Base-Backbone interact. energy: -1.029 local terms energy: -118.200442 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -341.977181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.977181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.977181 (E_RNA) where: Base-Base interactions energy: -232.364 where: short stacking energy: -97.604 Base-Backbone interact. energy: -0.125 local terms energy: -109.488036 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -338.602689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.602689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.602689 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -100.501 Base-Backbone interact. energy: 0.873 local terms energy: -110.559919 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.391 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -316.115518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.115518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.115518 (E_RNA) where: Base-Base interactions energy: -203.402 where: short stacking energy: -102.012 Base-Backbone interact. energy: -0.930 local terms energy: -111.783441 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -304.692509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.692509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.692509 (E_RNA) where: Base-Base interactions energy: -192.795 where: short stacking energy: -95.088 Base-Backbone interact. energy: -1.031 local terms energy: -110.866670 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -11.200 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -241.947188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.947188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.947188 (E_RNA) where: Base-Base interactions energy: -147.111 where: short stacking energy: -73.329 Base-Backbone interact. energy: -0.185 local terms energy: -94.651488 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -186.766764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.766764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.766764 (E_RNA) where: Base-Base interactions energy: -104.505 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.045 local terms energy: -82.217465 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -113.795864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.795864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.795864 (E_RNA) where: Base-Base interactions energy: -53.205 where: short stacking energy: -50.036 Base-Backbone interact. energy: -0.210 local terms energy: -60.380630 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -128.698241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.698241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.698241 (E_RNA) where: Base-Base interactions energy: -55.339 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.617 local terms energy: -72.743041 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -370.206429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.206429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.206429 (E_RNA) where: Base-Base interactions energy: -246.313 where: short stacking energy: -118.601 Base-Backbone interact. energy: 0.074 local terms energy: -123.968032 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -388.017541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.017541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.017541 (E_RNA) where: Base-Base interactions energy: -270.023 where: short stacking energy: -107.484 Base-Backbone interact. energy: 0.686 local terms energy: -118.680749 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -353.209779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.209779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.209779 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.725 local terms energy: -120.013163 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -343.256334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.256334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.256334 (E_RNA) where: Base-Base interactions energy: -238.006 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.333 local terms energy: -104.917742 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -16.586 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -286.457444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.457444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.457444 (E_RNA) where: Base-Base interactions energy: -187.163 where: short stacking energy: -88.593 Base-Backbone interact. energy: -0.650 local terms energy: -98.644730 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -19.528 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -313.016669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.016669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.016669 (E_RNA) where: Base-Base interactions energy: -206.756 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.507 local terms energy: -105.754518 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -223.557196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.557196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.557196 (E_RNA) where: Base-Base interactions energy: -124.467 where: short stacking energy: -72.884 Base-Backbone interact. energy: 0.580 local terms energy: -99.670816 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -204.032783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.032783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.032783 (E_RNA) where: Base-Base interactions energy: -118.585 where: short stacking energy: -71.009 Base-Backbone interact. energy: -0.377 local terms energy: -85.070801 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -140.728658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.728658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.728658 (E_RNA) where: Base-Base interactions energy: -63.020 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.708 local terms energy: -77.001203 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -117.772455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.772455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.772455 (E_RNA) where: Base-Base interactions energy: -45.322 where: short stacking energy: -36.142 Base-Backbone interact. energy: 1.000 local terms energy: -73.451008 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -6.128 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: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -359.073470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.073470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.073470 (E_RNA) where: Base-Base interactions energy: -235.994 where: short stacking energy: -117.475 Base-Backbone interact. energy: -1.242 local terms energy: -121.838270 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -387.209720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.209720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.209720 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -111.064 Base-Backbone interact. energy: -1.217 local terms energy: -118.886138 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -30.450 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -345.828954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.828954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.828954 (E_RNA) where: Base-Base interactions energy: -235.119 where: short stacking energy: -108.289 Base-Backbone interact. energy: -0.001 local terms energy: -110.708672 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -347.674551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.674551 (E_RNA) where: Base-Base interactions energy: -235.182 where: short stacking energy: -109.205 Base-Backbone interact. energy: -1.693 local terms energy: -110.799142 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -23.890 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -294.476884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.476884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.476884 (E_RNA) where: Base-Base interactions energy: -186.459 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.262 local terms energy: -107.755807 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -12.644 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -316.557151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.557151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.557151 (E_RNA) where: Base-Base interactions energy: -210.420 where: short stacking energy: -105.639 Base-Backbone interact. energy: -0.823 local terms energy: -105.313654 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -237.408215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.408215 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.194 local terms energy: -95.542784 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -215.456992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.456992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.456992 (E_RNA) where: Base-Base interactions energy: -122.671 where: short stacking energy: -70.932 Base-Backbone interact. energy: -0.688 local terms energy: -92.098122 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -14.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -173.370773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.370773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.370773 (E_RNA) where: Base-Base interactions energy: -98.487 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.569 local terms energy: -74.315324 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -8.992 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: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -149.543014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.543014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.543014 (E_RNA) where: Base-Base interactions energy: -72.485 where: short stacking energy: -46.245 Base-Backbone interact. energy: -0.788 local terms energy: -76.270180 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -394.620363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.620363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.620363 (E_RNA) where: Base-Base interactions energy: -274.209 where: short stacking energy: -106.995 Base-Backbone interact. energy: -0.754 local terms energy: -119.657428 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -29.817 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -352.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.939775 (E_RNA) where: Base-Base interactions energy: -235.543 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.544 local terms energy: -116.852707 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -28.906 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -353.797289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.797289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.797289 (E_RNA) where: Base-Base interactions energy: -235.703 where: short stacking energy: -109.431 Base-Backbone interact. energy: 0.776 local terms energy: -118.870571 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -26.944 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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -349.824204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.824204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.824204 (E_RNA) where: Base-Base interactions energy: -229.228 where: short stacking energy: -108.107 Base-Backbone interact. energy: -0.017 local terms energy: -120.579178 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -307.955609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.955609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.955609 (E_RNA) where: Base-Base interactions energy: -202.653 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.387 local terms energy: -104.915739 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -18.498 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -301.895871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.895871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.895871 (E_RNA) where: Base-Base interactions energy: -195.681 where: short stacking energy: -93.240 Base-Backbone interact. energy: -0.662 local terms energy: -105.552939 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -15.013 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -208.098166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.098166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.098166 (E_RNA) where: Base-Base interactions energy: -124.331 where: short stacking energy: -63.753 Base-Backbone interact. energy: -0.046 local terms energy: -83.721418 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -11.206 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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -229.659563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.659563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.659563 (E_RNA) where: Base-Base interactions energy: -145.210 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.289 local terms energy: -84.161519 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -16.716 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: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -164.679901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.679901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.679901 (E_RNA) where: Base-Base interactions energy: -95.753 where: short stacking energy: -53.731 Base-Backbone interact. energy: 0.923 local terms energy: -69.850432 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -140.108364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.108364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.108364 (E_RNA) where: Base-Base interactions energy: -79.797 where: short stacking energy: -35.336 Base-Backbone interact. energy: 1.306 local terms energy: -61.617424 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -393.891737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.891737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.891737 (E_RNA) where: Base-Base interactions energy: -272.670 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.710 local terms energy: -120.511782 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -18.983 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -351.588358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.588358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.588358 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.055 local terms energy: -120.012825 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -348.942190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.942190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.942190 (E_RNA) where: Base-Base interactions energy: -238.671 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.846 local terms energy: -109.425227 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -330.127732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.127732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.127732 (E_RNA) where: Base-Base interactions energy: -217.927 where: short stacking energy: -107.595 Base-Backbone interact. energy: -0.616 local terms energy: -111.585548 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -28.833 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -346.788347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.788347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.788347 (E_RNA) where: Base-Base interactions energy: -237.225 where: short stacking energy: -109.445 Base-Backbone interact. energy: 1.206 local terms energy: -110.768681 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -276.658565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.658565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.658565 (E_RNA) where: Base-Base interactions energy: -176.042 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.284 local terms energy: -100.332552 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -223.969178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.969178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.969178 (E_RNA) where: Base-Base interactions energy: -147.585 where: short stacking energy: -65.674 Base-Backbone interact. energy: 0.485 local terms energy: -76.869432 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -9.794 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: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -196.717689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.717689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.717689 (E_RNA) where: Base-Base interactions energy: -111.128 where: short stacking energy: -69.338 Base-Backbone interact. energy: -0.127 local terms energy: -85.462196 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -137.521206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.521206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.521206 (E_RNA) where: Base-Base interactions energy: -59.846 where: short stacking energy: -48.284 Base-Backbone interact. energy: 2.925 local terms energy: -80.600323 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -105.204944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.204944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.204944 (E_RNA) where: Base-Base interactions energy: -33.916 where: short stacking energy: -33.953 Base-Backbone interact. energy: 0.579 local terms energy: -71.867359 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -4.365 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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -398.333663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.333663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.333663 (E_RNA) where: Base-Base interactions energy: -272.383 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.240 local terms energy: -125.711097 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -359.530291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.530291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.530291 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.281 local terms energy: -121.355179 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.972 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -330.595441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.595441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.595441 (E_RNA) where: Base-Base interactions energy: -227.239 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.200 local terms energy: -103.156399 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -23.859 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: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -333.175634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.175634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175634 (E_RNA) where: Base-Base interactions energy: -225.381 where: short stacking energy: -100.769 Base-Backbone interact. energy: 2.354 local terms energy: -110.148109 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -15.320 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: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -348.642487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.642487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.642487 (E_RNA) where: Base-Base interactions energy: -240.607 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.347 local terms energy: -107.688253 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -284.709089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.709089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.709089 (E_RNA) where: Base-Base interactions energy: -186.426 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.022 local terms energy: -98.261259 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -19.204 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: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -218.617021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.617021 (E_RNA) where: Base-Base interactions energy: -135.654 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.511 local terms energy: -82.452073 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -213.989989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.989989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.989989 (E_RNA) where: Base-Base interactions energy: -135.504 where: short stacking energy: -58.149 Base-Backbone interact. energy: 0.524 local terms energy: -79.009966 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -6.480 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -122.712105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.712105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.712105 (E_RNA) where: Base-Base interactions energy: -47.920 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.061 local terms energy: -74.731085 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -119.866225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.866225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.866225 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -48.553 Base-Backbone interact. energy: -0.150 local terms energy: -71.163069 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: 5.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -389.659020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.659020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.659020 (E_RNA) where: Base-Base interactions energy: -271.878 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.447 local terms energy: -117.333498 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -367.444822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.444822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444822 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -109.481 Base-Backbone interact. energy: -1.151 local terms energy: -122.490920 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -326.047923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.047923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.047923 (E_RNA) where: Base-Base interactions energy: -211.821 where: short stacking energy: -97.159 Base-Backbone interact. energy: -1.582 local terms energy: -112.645321 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -16.700 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -343.656743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.656743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.656743 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.491 local terms energy: -109.930960 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -28.804 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: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -325.710333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.710333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.710333 (E_RNA) where: Base-Base interactions energy: -217.104 where: short stacking energy: -97.285 Base-Backbone interact. energy: -0.030 local terms energy: -108.575827 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -305.392916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.392916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.392916 (E_RNA) where: Base-Base interactions energy: -209.298 where: short stacking energy: -104.312 Base-Backbone interact. energy: -0.502 local terms energy: -95.592820 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -16.156 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -212.744374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.744374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.744374 (E_RNA) where: Base-Base interactions energy: -134.171 where: short stacking energy: -58.709 Base-Backbone interact. energy: -0.302 local terms energy: -78.271994 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -197.643794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.643794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.643794 (E_RNA) where: Base-Base interactions energy: -99.721 where: short stacking energy: -53.821 Base-Backbone interact. energy: -1.542 local terms energy: -96.380753 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -11.685 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -122.796725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.796725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.796725 (E_RNA) where: Base-Base interactions energy: -45.431 where: short stacking energy: -38.674 Base-Backbone interact. energy: -0.220 local terms energy: -77.146028 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -122.738474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.738474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.738474 (E_RNA) where: Base-Base interactions energy: -48.633 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.066 local terms energy: -74.039414 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -371.544251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544251 (E_RNA) where: Base-Base interactions energy: -256.818 where: short stacking energy: -115.549 Base-Backbone interact. energy: 0.557 local terms energy: -115.283807 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -385.314668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.314668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.314668 (E_RNA) where: Base-Base interactions energy: -270.566 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.256 local terms energy: -114.492038 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -30.822 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: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -355.767362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.767362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.767362 (E_RNA) where: Base-Base interactions energy: -234.022 where: short stacking energy: -109.516 Base-Backbone interact. energy: -0.174 local terms energy: -121.572124 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -329.644325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.644325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.644325 (E_RNA) where: Base-Base interactions energy: -217.935 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.562 local terms energy: -111.147582 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -32.430 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -331.316332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.316332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.316332 (E_RNA) where: Base-Base interactions energy: -227.127 where: short stacking energy: -100.215 Base-Backbone interact. energy: -0.712 local terms energy: -103.477609 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -283.972411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.972411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.972411 (E_RNA) where: Base-Base interactions energy: -180.553 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.175 local terms energy: -103.244458 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -10.946 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -242.777428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.777428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.777428 (E_RNA) where: Base-Base interactions energy: -142.287 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.418 local terms energy: -100.073079 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -191.281033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.281033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.281033 (E_RNA) where: Base-Base interactions energy: -115.692 where: short stacking energy: -49.859 Base-Backbone interact. energy: 1.763 local terms energy: -77.352270 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -133.590109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.590109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.590109 (E_RNA) where: Base-Base interactions energy: -54.294 where: short stacking energy: -38.348 Base-Backbone interact. energy: 1.401 local terms energy: -80.696263 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.669 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -117.343278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.343278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.343278 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -33.312 Base-Backbone interact. energy: -0.835 local terms energy: -71.585966 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -369.211918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.211918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.211918 (E_RNA) where: Base-Base interactions energy: -247.115 where: short stacking energy: -118.648 Base-Backbone interact. energy: 0.224 local terms energy: -122.321238 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.521 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -394.230784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.230784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.230784 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.251 local terms energy: -118.050036 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -353.129132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.129132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.129132 (E_RNA) where: Base-Base interactions energy: -230.811 where: short stacking energy: -107.244 Base-Backbone interact. energy: 0.119 local terms energy: -122.436914 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -327.090752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.090752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.090752 (E_RNA) where: Base-Base interactions energy: -214.926 where: short stacking energy: -101.781 Base-Backbone interact. energy: -1.112 local terms energy: -111.053130 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -325.370730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.370730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.370730 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -101.516 Base-Backbone interact. energy: 0.075 local terms energy: -118.594394 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -29.262 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -295.239255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.239255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.239255 (E_RNA) where: Base-Base interactions energy: -189.018 where: short stacking energy: -87.180 Base-Backbone interact. energy: -0.757 local terms energy: -105.464842 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -22.854 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -244.540974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.540974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.540974 (E_RNA) where: Base-Base interactions energy: -156.537 where: short stacking energy: -70.250 Base-Backbone interact. energy: -0.019 local terms energy: -87.984652 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -21.136 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: 103 Temperature: 1.250000 Total energy: -212.983631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.983631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.983631 (E_RNA) where: Base-Base interactions energy: -130.381 where: short stacking energy: -58.833 Base-Backbone interact. energy: -1.178 local terms energy: -81.424236 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -121.946240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.946240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.946240 (E_RNA) where: Base-Base interactions energy: -48.310 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.226 local terms energy: -73.410866 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -119.538607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.538607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.538607 (E_RNA) where: Base-Base interactions energy: -54.191 where: short stacking energy: -36.926 Base-Backbone interact. energy: 0.946 local terms energy: -66.293015 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: 2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -399.497096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.497096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.497096 (E_RNA) where: Base-Base interactions energy: -278.729 where: short stacking energy: -119.662 Base-Backbone interact. energy: 0.142 local terms energy: -120.909294 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -365.605176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.605176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.605176 (E_RNA) where: Base-Base interactions energy: -244.687 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.031 local terms energy: -120.886472 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.615 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: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -338.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.798431 (E_RNA) where: Base-Base interactions energy: -230.770 where: short stacking energy: -98.038 Base-Backbone interact. energy: -0.371 local terms energy: -107.656637 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -27.669 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -338.974304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.974304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.974304 (E_RNA) where: Base-Base interactions energy: -230.085 where: short stacking energy: -102.765 Base-Backbone interact. energy: -0.519 local terms energy: -108.370100 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -330.088384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.088384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.088384 (E_RNA) where: Base-Base interactions energy: -221.322 where: short stacking energy: -105.673 Base-Backbone interact. energy: -0.098 local terms energy: -108.667946 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -274.717502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.717502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.717502 (E_RNA) where: Base-Base interactions energy: -180.241 where: short stacking energy: -83.088 Base-Backbone interact. energy: -0.442 local terms energy: -94.034375 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -226.163408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.163408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.163408 (E_RNA) where: Base-Base interactions energy: -140.493 where: short stacking energy: -73.915 Base-Backbone interact. energy: 2.250 local terms energy: -87.921243 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -188.203048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.203048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.203048 (E_RNA) where: Base-Base interactions energy: -104.881 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.215 local terms energy: -83.106234 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -125.596130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.596130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.596130 (E_RNA) where: Base-Base interactions energy: -54.539 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.200 local terms energy: -70.857418 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -119.654554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.654554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.654554 (E_RNA) where: Base-Base interactions energy: -59.873 where: short stacking energy: -31.772 Base-Backbone interact. energy: 6.464 local terms energy: -66.246300 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: 7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -392.639555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.639555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.639555 (E_RNA) where: Base-Base interactions energy: -269.337 where: short stacking energy: -106.691 Base-Backbone interact. energy: -1.206 local terms energy: -122.096702 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -354.832604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.832604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.832604 (E_RNA) where: Base-Base interactions energy: -234.200 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.593 local terms energy: -120.039391 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -353.655733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.655733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.655733 (E_RNA) where: Base-Base interactions energy: -230.307 where: short stacking energy: -111.636 Base-Backbone interact. energy: -0.131 local terms energy: -123.217624 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -333.492129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.492129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.492129 (E_RNA) where: Base-Base interactions energy: -216.495 where: short stacking energy: -104.483 Base-Backbone interact. energy: -0.257 local terms energy: -116.740801 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -313.790916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.790916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.790916 (E_RNA) where: Base-Base interactions energy: -215.392 where: short stacking energy: -93.508 Base-Backbone interact. energy: 0.269 local terms energy: -98.667583 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -285.458807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.458807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.458807 (E_RNA) where: Base-Base interactions energy: -187.507 where: short stacking energy: -83.301 Base-Backbone interact. energy: -0.258 local terms energy: -97.693822 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -235.307805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.307805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.307805 (E_RNA) where: Base-Base interactions energy: -149.609 where: short stacking energy: -81.449 Base-Backbone interact. energy: -0.216 local terms energy: -85.483004 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -226.727290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.727290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.727290 (E_RNA) where: Base-Base interactions energy: -134.458 where: short stacking energy: -70.753 Base-Backbone interact. energy: -0.628 local terms energy: -91.640761 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -139.325896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.325896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.325896 (E_RNA) where: Base-Base interactions energy: -69.239 where: short stacking energy: -63.734 Base-Backbone interact. energy: 1.105 local terms energy: -71.191395 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -114.154277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.154277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.154277 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.592 local terms energy: -71.945739 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -391.119409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.119409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.119409 (E_RNA) where: Base-Base interactions energy: -272.182 where: short stacking energy: -113.515 Base-Backbone interact. energy: -0.766 local terms energy: -118.171321 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -15.169 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -343.624507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.624507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.624507 (E_RNA) where: Base-Base interactions energy: -235.275 where: short stacking energy: -101.228 Base-Backbone interact. energy: -1.742 local terms energy: -106.606959 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -27.062 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: 106 Temperature: 1.000000 Total energy: -362.780462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.780462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.780462 (E_RNA) where: Base-Base interactions energy: -238.917 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.266 local terms energy: -123.597564 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -332.540987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.540987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.540987 (E_RNA) where: Base-Base interactions energy: -218.560 where: short stacking energy: -110.358 Base-Backbone interact. energy: -0.178 local terms energy: -113.803009 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -334.432192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.432192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.432192 (E_RNA) where: Base-Base interactions energy: -226.689 where: short stacking energy: -101.401 Base-Backbone interact. energy: -0.211 local terms energy: -107.532479 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -287.508327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.508327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.508327 (E_RNA) where: Base-Base interactions energy: -177.704 where: short stacking energy: -79.335 Base-Backbone interact. energy: -0.559 local terms energy: -109.245745 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -18.349 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -274.534373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.534373 (E_RNA) where: Base-Base interactions energy: -166.184 where: short stacking energy: -80.658 Base-Backbone interact. energy: 0.148 local terms energy: -108.498540 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -237.317036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.317036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.317036 (E_RNA) where: Base-Base interactions energy: -144.412 where: short stacking energy: -71.661 Base-Backbone interact. energy: -0.128 local terms energy: -92.777106 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -126.263000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.263000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.263000 (E_RNA) where: Base-Base interactions energy: -49.191 where: short stacking energy: -40.770 Base-Backbone interact. energy: -0.292 local terms energy: -76.779434 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -8.006 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -114.396033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.396033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.396033 (E_RNA) where: Base-Base interactions energy: -50.531 where: short stacking energy: -32.715 Base-Backbone interact. energy: -0.099 local terms energy: -63.765574 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -385.702620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.702620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.702620 (E_RNA) where: Base-Base interactions energy: -265.944 where: short stacking energy: -108.595 Base-Backbone interact. energy: -0.415 local terms energy: -119.343455 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -16.548 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -366.945739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.945739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.945739 (E_RNA) where: Base-Base interactions energy: -258.749 where: short stacking energy: -111.775 Base-Backbone interact. energy: -1.080 local terms energy: -107.117151 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -11.584 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -346.922822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.922822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.922822 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.012 local terms energy: -104.083841 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -340.659553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.659553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.659553 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -97.412 Base-Backbone interact. energy: -0.143 local terms energy: -123.163271 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -318.054335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.054335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.054335 (E_RNA) where: Base-Base interactions energy: -205.583 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.722 local terms energy: -111.749711 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -259.710297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.710297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.710297 (E_RNA) where: Base-Base interactions energy: -159.654 where: short stacking energy: -74.853 Base-Backbone interact. energy: -0.132 local terms energy: -99.923607 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -20.386 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -268.828201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.828201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.828201 (E_RNA) where: Base-Base interactions energy: -170.221 where: short stacking energy: -81.953 Base-Backbone interact. energy: -0.493 local terms energy: -98.114694 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -18.352 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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -217.443870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.443870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.443870 (E_RNA) where: Base-Base interactions energy: -131.067 where: short stacking energy: -70.669 Base-Backbone interact. energy: -0.150 local terms energy: -86.226196 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -10.497 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -127.163093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.163093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.163093 (E_RNA) where: Base-Base interactions energy: -47.629 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.203 local terms energy: -79.331528 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -7.481 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: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -154.018802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.018802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.018802 (E_RNA) where: Base-Base interactions energy: -82.444 where: short stacking energy: -39.506 Base-Backbone interact. energy: -0.322 local terms energy: -71.252394 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -391.483936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.483936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.483936 (E_RNA) where: Base-Base interactions energy: -268.195 where: short stacking energy: -103.084 Base-Backbone interact. energy: -0.411 local terms energy: -122.877902 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.712 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -372.745373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.745373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745373 (E_RNA) where: Base-Base interactions energy: -250.318 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.201 local terms energy: -122.225822 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -349.162683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.162683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.162683 (E_RNA) where: Base-Base interactions energy: -229.731 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.465 local terms energy: -118.966448 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -336.613332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.613332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.613332 (E_RNA) where: Base-Base interactions energy: -221.673 where: short stacking energy: -102.397 Base-Backbone interact. energy: -0.567 local terms energy: -114.373297 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -337.633179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.633179 (E_RNA) where: Base-Base interactions energy: -221.899 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.058 local terms energy: -115.676364 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -270.873628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.873628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.873628 (E_RNA) where: Base-Base interactions energy: -168.897 where: short stacking energy: -84.510 Base-Backbone interact. energy: -0.352 local terms energy: -101.624959 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -257.889223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.889223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.889223 (E_RNA) where: Base-Base interactions energy: -169.335 where: short stacking energy: -87.266 Base-Backbone interact. energy: -0.155 local terms energy: -88.399269 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -20.858 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -222.109366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.109366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.109366 (E_RNA) where: Base-Base interactions energy: -144.363 where: short stacking energy: -55.760 Base-Backbone interact. energy: 1.768 local terms energy: -79.514315 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -267.099954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.099954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.099954 (E_RNA) where: Base-Base interactions energy: -179.077 where: short stacking energy: -56.423 Base-Backbone interact. energy: -0.672 local terms energy: -87.351300 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -11.196 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -136.945808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.945808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.945808 (E_RNA) where: Base-Base interactions energy: -53.642 where: short stacking energy: -44.903 Base-Backbone interact. energy: -0.364 local terms energy: -82.939104 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -3.470 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -383.423146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.423146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.423146 (E_RNA) where: Base-Base interactions energy: -265.382 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.504 local terms energy: -117.537460 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -18.576 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -365.134901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.134901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.134901 (E_RNA) where: Base-Base interactions energy: -240.478 where: short stacking energy: -94.236 Base-Backbone interact. energy: -0.657 local terms energy: -123.999208 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -352.929267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.929267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.929267 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.612 local terms energy: -114.895176 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -337.869370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.869370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.869370 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.106 local terms energy: -113.128051 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -30.443 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -328.645306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.645306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.645306 (E_RNA) where: Base-Base interactions energy: -212.775 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.150 local terms energy: -115.720278 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -304.217521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.217521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.217521 (E_RNA) where: Base-Base interactions energy: -214.959 where: short stacking energy: -97.382 Base-Backbone interact. energy: 0.325 local terms energy: -89.584047 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -258.771131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.771131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.771131 (E_RNA) where: Base-Base interactions energy: -165.922 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.121 local terms energy: -92.727909 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.294 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -226.311588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.311588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.311588 (E_RNA) where: Base-Base interactions energy: -144.595 where: short stacking energy: -49.730 Base-Backbone interact. energy: -0.730 local terms energy: -80.986061 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -185.021327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.021327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.021327 (E_RNA) where: Base-Base interactions energy: -106.522 where: short stacking energy: -41.978 Base-Backbone interact. energy: -1.195 local terms energy: -77.304216 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -3.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -118.444634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.444634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.444634 (E_RNA) where: Base-Base interactions energy: -38.330 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.681 local terms energy: -79.433294 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -367.184417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.184417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.184417 (E_RNA) where: Base-Base interactions energy: -260.165 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.220 local terms energy: -106.800282 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -23.856 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -372.269717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.269717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.269717 (E_RNA) where: Base-Base interactions energy: -263.532 where: short stacking energy: -105.764 Base-Backbone interact. energy: 0.824 local terms energy: -109.562553 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -18.133 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -347.206037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.206037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.206037 (E_RNA) where: Base-Base interactions energy: -230.674 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.649 local terms energy: -115.882830 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.853 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: 110 Temperature: 1.050000 Total energy: -347.584173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.584173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.584173 (E_RNA) where: Base-Base interactions energy: -234.789 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.372 local terms energy: -112.422814 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -28.973 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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -330.439017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.439017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.439017 (E_RNA) where: Base-Base interactions energy: -221.704 where: short stacking energy: -107.658 Base-Backbone interact. energy: -0.152 local terms energy: -108.582803 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -27.419 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -284.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.543015 (E_RNA) where: Base-Base interactions energy: -194.784 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.542 local terms energy: -89.216303 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -267.311820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.311820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.311820 (E_RNA) where: Base-Base interactions energy: -170.362 where: short stacking energy: -86.927 Base-Backbone interact. energy: -0.011 local terms energy: -96.939549 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -20.222 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -259.122480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.122480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.122480 (E_RNA) where: Base-Base interactions energy: -162.183 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.182 local terms energy: -96.757667 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -15.007 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -115.893494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.893494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.893494 (E_RNA) where: Base-Base interactions energy: -54.037 where: short stacking energy: -40.572 Base-Backbone interact. energy: -1.570 local terms energy: -60.285778 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -149.681351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.681351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.681351 (E_RNA) where: Base-Base interactions energy: -83.730 where: short stacking energy: -42.855 Base-Backbone interact. energy: -0.137 local terms energy: -65.814506 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: 1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -363.753558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.753558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.753558 (E_RNA) where: Base-Base interactions energy: -250.092 where: short stacking energy: -95.623 Base-Backbone interact. energy: -0.428 local terms energy: -113.233045 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -373.595597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.595597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595597 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -110.212 Base-Backbone interact. energy: -0.472 local terms energy: -112.516858 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -339.752114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.752114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.752114 (E_RNA) where: Base-Base interactions energy: -218.223 where: short stacking energy: -105.047 Base-Backbone interact. energy: -0.710 local terms energy: -120.819265 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -342.817925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.817925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.817925 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -110.106 Base-Backbone interact. energy: 1.560 local terms energy: -114.787647 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -324.182722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.182722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.182722 (E_RNA) where: Base-Base interactions energy: -214.036 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.250 local terms energy: -109.897038 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -320.700359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.700359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700359 (E_RNA) where: Base-Base interactions energy: -210.554 where: short stacking energy: -83.938 Base-Backbone interact. energy: -0.374 local terms energy: -109.772751 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -280.791506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.791506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.791506 (E_RNA) where: Base-Base interactions energy: -175.142 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.891 local terms energy: -104.759136 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -23.645 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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -258.451113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.451113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.451113 (E_RNA) where: Base-Base interactions energy: -158.473 where: short stacking energy: -72.051 Base-Backbone interact. energy: -0.996 local terms energy: -98.981370 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -145.279638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.279638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.279638 (E_RNA) where: Base-Base interactions energy: -72.648 where: short stacking energy: -40.079 Base-Backbone interact. energy: -0.700 local terms energy: -71.932280 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -203.736267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.736267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.736267 (E_RNA) where: Base-Base interactions energy: -131.081 where: short stacking energy: -63.043 Base-Backbone interact. energy: -0.665 local terms energy: -71.991005 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -378.328823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.328823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.328823 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.426 local terms energy: -116.196243 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -30.579 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -373.036272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.036272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.036272 (E_RNA) where: Base-Base interactions energy: -251.180 where: short stacking energy: -103.649 Base-Backbone interact. energy: -0.931 local terms energy: -120.925859 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -353.393808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.393808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.393808 (E_RNA) where: Base-Base interactions energy: -235.978 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.178 local terms energy: -117.237690 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -32.526 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: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -326.286114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.286114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.286114 (E_RNA) where: Base-Base interactions energy: -214.375 where: short stacking energy: -102.298 Base-Backbone interact. energy: -1.636 local terms energy: -110.274356 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -28.163 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -328.142756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.142756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.142756 (E_RNA) where: Base-Base interactions energy: -228.357 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.153 local terms energy: -99.633058 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -9.872 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -312.984906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.984906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.984906 (E_RNA) where: Base-Base interactions energy: -224.358 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.278 local terms energy: -88.348288 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -283.552099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.552099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.552099 (E_RNA) where: Base-Base interactions energy: -179.195 where: short stacking energy: -86.098 Base-Backbone interact. energy: 0.493 local terms energy: -104.849842 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -14.650 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: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -253.297576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.297576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.297576 (E_RNA) where: Base-Base interactions energy: -158.865 where: short stacking energy: -71.112 Base-Backbone interact. energy: 0.507 local terms energy: -94.939097 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -216.128797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128797 (E_RNA) where: Base-Base interactions energy: -126.839 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.668 local terms energy: -88.621898 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -115.431627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.431627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.431627 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -45.131 Base-Backbone interact. energy: -0.629 local terms energy: -64.245639 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -381.816682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.816682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.816682 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -113.180 Base-Backbone interact. energy: 0.359 local terms energy: -120.622189 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -29.281 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -379.029520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.029520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.029520 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.289 local terms energy: -112.732689 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -25.521 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -352.047431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.047431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.047431 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -107.577 Base-Backbone interact. energy: 1.066 local terms energy: -106.763094 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -337.667358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.667358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.667358 (E_RNA) where: Base-Base interactions energy: -241.883 where: short stacking energy: -90.055 Base-Backbone interact. energy: -0.151 local terms energy: -95.633382 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -338.713955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.713955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.713955 (E_RNA) where: Base-Base interactions energy: -226.358 where: short stacking energy: -115.896 Base-Backbone interact. energy: -0.188 local terms energy: -112.168357 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -331.939192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.939192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.939192 (E_RNA) where: Base-Base interactions energy: -225.267 where: short stacking energy: -89.195 Base-Backbone interact. energy: 0.074 local terms energy: -106.745889 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -26.981 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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -262.460292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.460292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.460292 (E_RNA) where: Base-Base interactions energy: -162.714 where: short stacking energy: -85.410 Base-Backbone interact. energy: 0.240 local terms energy: -99.986003 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -261.327371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.327371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.327371 (E_RNA) where: Base-Base interactions energy: -166.055 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.412 local terms energy: -94.860735 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -194.372511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.372511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.372511 (E_RNA) where: Base-Base interactions energy: -127.972 where: short stacking energy: -52.910 Base-Backbone interact. energy: 2.946 local terms energy: -69.346517 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -145.587236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.587236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.587236 (E_RNA) where: Base-Base interactions energy: -74.516 where: short stacking energy: -36.994 Base-Backbone interact. energy: -0.340 local terms energy: -70.731327 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -386.022813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.022813 (E_RNA) where: Base-Base interactions energy: -265.575 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.695 local terms energy: -119.752793 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -363.131010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.131010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.131010 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -100.393 Base-Backbone interact. energy: -1.220 local terms energy: -103.407440 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -349.179090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.179090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.179090 (E_RNA) where: Base-Base interactions energy: -242.158 where: short stacking energy: -104.402 Base-Backbone interact. energy: -0.320 local terms energy: -106.701577 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -344.674497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.674497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.674497 (E_RNA) where: Base-Base interactions energy: -230.179 where: short stacking energy: -96.327 Base-Backbone interact. energy: -0.208 local terms energy: -114.287362 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -17.644 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -328.412227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.412227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.412227 (E_RNA) where: Base-Base interactions energy: -220.754 where: short stacking energy: -112.557 Base-Backbone interact. energy: 0.092 local terms energy: -107.750031 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -335.449733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.449733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.449733 (E_RNA) where: Base-Base interactions energy: -228.506 where: short stacking energy: -97.810 Base-Backbone interact. energy: 0.222 local terms energy: -107.165903 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -27.070 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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -313.253595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.253595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.253595 (E_RNA) where: Base-Base interactions energy: -214.734 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.131 local terms energy: -98.389051 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -22.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -250.215394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.215394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.215394 (E_RNA) where: Base-Base interactions energy: -161.956 where: short stacking energy: -77.578 Base-Backbone interact. energy: -0.522 local terms energy: -87.736970 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -183.699382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.699382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.699382 (E_RNA) where: Base-Base interactions energy: -116.235 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.260 local terms energy: -67.204579 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -9.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -134.533021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.533021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.533021 (E_RNA) where: Base-Base interactions energy: -50.867 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.193 local terms energy: -83.473335 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -388.017218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.017218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.017218 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -99.139 Base-Backbone interact. energy: -1.518 local terms energy: -124.057829 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -371.662047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.662047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.662047 (E_RNA) where: Base-Base interactions energy: -254.388 where: short stacking energy: -101.299 Base-Backbone interact. energy: -0.591 local terms energy: -116.683535 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -339.069494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.069494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.069494 (E_RNA) where: Base-Base interactions energy: -233.483 where: short stacking energy: -101.999 Base-Backbone interact. energy: -0.150 local terms energy: -105.436116 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -349.863992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.863992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.863992 (E_RNA) where: Base-Base interactions energy: -239.299 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.136 local terms energy: -110.429793 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -319.053411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.053411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.053411 (E_RNA) where: Base-Base interactions energy: -210.132 where: short stacking energy: -101.271 Base-Backbone interact. energy: -1.621 local terms energy: -107.299949 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.870 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -319.434647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.434647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.434647 (E_RNA) where: Base-Base interactions energy: -221.074 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.428 local terms energy: -97.932503 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -327.784550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.784550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.784550 (E_RNA) where: Base-Base interactions energy: -221.437 where: short stacking energy: -96.823 Base-Backbone interact. energy: -0.243 local terms energy: -106.105202 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -257.015786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.015786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.015786 (E_RNA) where: Base-Base interactions energy: -163.461 where: short stacking energy: -86.831 Base-Backbone interact. energy: 0.645 local terms energy: -94.199459 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -23.671 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -187.797811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.797811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.797811 (E_RNA) where: Base-Base interactions energy: -107.690 where: short stacking energy: -66.262 Base-Backbone interact. energy: 1.303 local terms energy: -81.411406 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.170 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -102.194109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.194109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.194109 (E_RNA) where: Base-Base interactions energy: -38.269 where: short stacking energy: -32.897 Base-Backbone interact. energy: -0.459 local terms energy: -63.466066 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: 2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -390.232917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.232917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.232917 (E_RNA) where: Base-Base interactions energy: -273.154 where: short stacking energy: -110.230 Base-Backbone interact. energy: -0.664 local terms energy: -116.415476 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -368.890278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.890278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.890278 (E_RNA) where: Base-Base interactions energy: -241.825 where: short stacking energy: -116.154 Base-Backbone interact. energy: 0.679 local terms energy: -127.744231 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -360.783211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.783211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.783211 (E_RNA) where: Base-Base interactions energy: -260.350 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.712 local terms energy: -99.721624 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -319.845809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.845809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.845809 (E_RNA) where: Base-Base interactions energy: -209.373 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.188 local terms energy: -110.284870 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -28.452 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -323.779465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.779465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.779465 (E_RNA) where: Base-Base interactions energy: -207.603 where: short stacking energy: -100.095 Base-Backbone interact. energy: -0.036 local terms energy: -116.140749 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -319.514279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.514279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.514279 (E_RNA) where: Base-Base interactions energy: -210.435 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.117 local terms energy: -108.961873 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -292.444342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.444342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.444342 (E_RNA) where: Base-Base interactions energy: -214.538 where: short stacking energy: -81.008 Base-Backbone interact. energy: 0.315 local terms energy: -78.221169 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -16.935 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -254.777788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.777788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.777788 (E_RNA) where: Base-Base interactions energy: -154.640 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.352 local terms energy: -99.785643 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -162.120199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.120199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.120199 (E_RNA) where: Base-Base interactions energy: -77.677 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.024 local terms energy: -84.419287 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -15.547 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -139.043526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.043526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.043526 (E_RNA) where: Base-Base interactions energy: -54.540 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.168 local terms energy: -84.335506 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -13.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -402.418006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.418006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.418006 (E_RNA) where: Base-Base interactions energy: -275.503 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.440 local terms energy: -126.474137 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -28.640 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: 117 Temperature: 0.950000 Total energy: -369.535709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.535709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.535709 (E_RNA) where: Base-Base interactions energy: -245.662 where: short stacking energy: -115.717 Base-Backbone interact. energy: -0.405 local terms energy: -123.468562 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -358.440159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.440159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.440159 (E_RNA) where: Base-Base interactions energy: -245.021 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.349 local terms energy: -113.070124 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -18.101 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -325.322628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.322628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.322628 (E_RNA) where: Base-Base interactions energy: -212.045 where: short stacking energy: -104.777 Base-Backbone interact. energy: 0.083 local terms energy: -113.360173 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -332.109993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.109993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.109993 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -100.502 Base-Backbone interact. energy: -0.035 local terms energy: -102.239401 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -346.525985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.525985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.525985 (E_RNA) where: Base-Base interactions energy: -237.362 where: short stacking energy: -89.332 Base-Backbone interact. energy: -0.226 local terms energy: -108.938060 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -319.879836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.879836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.879836 (E_RNA) where: Base-Base interactions energy: -223.751 where: short stacking energy: -81.003 Base-Backbone interact. energy: -1.348 local terms energy: -94.781452 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -20.301 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -260.035623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.035623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.035623 (E_RNA) where: Base-Base interactions energy: -164.043 where: short stacking energy: -82.734 Base-Backbone interact. energy: -0.727 local terms energy: -95.265475 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -19.717 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: 117 Temperature: 1.300000 Total energy: -217.316192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.316192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.316192 (E_RNA) where: Base-Base interactions energy: -138.497 where: short stacking energy: -55.650 Base-Backbone interact. energy: -0.374 local terms energy: -78.444948 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -8.720 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -117.438078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.438078 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -41.325 Base-Backbone interact. energy: -0.115 local terms energy: -75.305063 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -7.089 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -394.661579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.661579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.661579 (E_RNA) where: Base-Base interactions energy: -271.724 where: short stacking energy: -109.308 Base-Backbone interact. energy: -0.457 local terms energy: -122.480443 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.526 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: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -350.686063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.686063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.686063 (E_RNA) where: Base-Base interactions energy: -232.282 where: short stacking energy: -97.461 Base-Backbone interact. energy: -0.961 local terms energy: -117.442538 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -27.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -342.259522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.259522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.259522 (E_RNA) where: Base-Base interactions energy: -237.567 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.179 local terms energy: -104.512657 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -355.859152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.859152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.859152 (E_RNA) where: Base-Base interactions energy: -244.907 where: short stacking energy: -96.113 Base-Backbone interact. energy: -0.908 local terms energy: -110.044815 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -29.203 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -325.719919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.719919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.719919 (E_RNA) where: Base-Base interactions energy: -216.361 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.174 local terms energy: -109.185300 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -16.168 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -315.681591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.681591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.681591 (E_RNA) where: Base-Base interactions energy: -206.825 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.184 local terms energy: -108.672587 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -24.082 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -308.393380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.393380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.393380 (E_RNA) where: Base-Base interactions energy: -206.156 where: short stacking energy: -89.031 Base-Backbone interact. energy: -0.540 local terms energy: -101.696932 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -23.559 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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -217.897023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.897023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.897023 (E_RNA) where: Base-Base interactions energy: -136.118 where: short stacking energy: -59.113 Base-Backbone interact. energy: -1.197 local terms energy: -80.581685 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -210.403234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.403234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.403234 (E_RNA) where: Base-Base interactions energy: -116.994 where: short stacking energy: -49.831 Base-Backbone interact. energy: -0.299 local terms energy: -93.110056 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -113.745849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.745849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.745849 (E_RNA) where: Base-Base interactions energy: -40.336 where: short stacking energy: -40.536 Base-Backbone interact. energy: -0.478 local terms energy: -72.932693 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -7.375 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: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -396.408270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.408270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.408270 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.826 local terms energy: -124.698973 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -35.412 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: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -358.899321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.899321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.899321 (E_RNA) where: Base-Base interactions energy: -229.670 where: short stacking energy: -109.549 Base-Backbone interact. energy: -0.055 local terms energy: -129.173781 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.836 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -357.983554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.983554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.983554 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -113.509 Base-Backbone interact. energy: 0.513 local terms energy: -123.063988 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -32.564 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -345.735675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.735675 (E_RNA) where: Base-Base interactions energy: -230.806 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.133 local terms energy: -114.796748 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -345.190186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.190186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.190186 (E_RNA) where: Base-Base interactions energy: -237.798 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.248 local terms energy: -107.143969 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -23.948 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -326.520061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.520061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.520061 (E_RNA) where: Base-Base interactions energy: -217.636 where: short stacking energy: -85.426 Base-Backbone interact. energy: -0.539 local terms energy: -108.345140 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -18.122 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: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -330.177152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.177152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.177152 (E_RNA) where: Base-Base interactions energy: -214.593 where: short stacking energy: -96.422 Base-Backbone interact. energy: -0.053 local terms energy: -115.531927 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -233.662780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.662780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.662780 (E_RNA) where: Base-Base interactions energy: -129.660 where: short stacking energy: -59.195 Base-Backbone interact. energy: -0.227 local terms energy: -103.776481 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -195.969229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.969229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.969229 (E_RNA) where: Base-Base interactions energy: -121.141 where: short stacking energy: -70.962 Base-Backbone interact. energy: 1.289 local terms energy: -76.118086 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -9.824 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -146.810263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.810263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.810263 (E_RNA) where: Base-Base interactions energy: -80.106 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.979 local terms energy: -65.725171 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -392.091702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.091702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.091702 (E_RNA) where: Base-Base interactions energy: -271.344 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.205 local terms energy: -120.542574 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -357.161792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.161792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.161792 (E_RNA) where: Base-Base interactions energy: -230.374 where: short stacking energy: -117.122 Base-Backbone interact. energy: -1.197 local terms energy: -125.591188 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -33.520 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: 120 Temperature: 1.000000 Total energy: -357.892992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.892992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.892992 (E_RNA) where: Base-Base interactions energy: -237.477 where: short stacking energy: -103.233 Base-Backbone interact. energy: -0.226 local terms energy: -120.189675 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -340.263137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.263137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.263137 (E_RNA) where: Base-Base interactions energy: -234.709 where: short stacking energy: -107.772 Base-Backbone interact. energy: 0.086 local terms energy: -105.641031 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -327.395944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.395944 (E_RNA) where: Base-Base interactions energy: -221.652 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.756 local terms energy: -104.988719 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -15.732 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -331.619809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.619809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.619809 (E_RNA) where: Base-Base interactions energy: -231.747 where: short stacking energy: -85.105 Base-Backbone interact. energy: -0.460 local terms energy: -99.413032 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -298.631540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.631540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631540 (E_RNA) where: Base-Base interactions energy: -196.300 where: short stacking energy: -84.403 Base-Backbone interact. energy: -0.144 local terms energy: -102.188087 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -214.378672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378672 (E_RNA) where: Base-Base interactions energy: -126.802 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.311 local terms energy: -87.266240 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -189.532817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.532817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.532817 (E_RNA) where: Base-Base interactions energy: -110.749 where: short stacking energy: -57.153 Base-Backbone interact. energy: -1.164 local terms energy: -77.620157 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -139.873377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.873377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.873377 (E_RNA) where: Base-Base interactions energy: -63.137 where: short stacking energy: -50.212 Base-Backbone interact. energy: 1.285 local terms energy: -78.021116 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -10.541 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: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -400.004682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.004682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.004682 (E_RNA) where: Base-Base interactions energy: -280.320 where: short stacking energy: -118.757 Base-Backbone interact. energy: -0.132 local terms energy: -119.552713 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -356.626045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.626045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.626045 (E_RNA) where: Base-Base interactions energy: -228.338 where: short stacking energy: -103.883 Base-Backbone interact. energy: -0.190 local terms energy: -128.097756 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -342.835797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.835797 (E_RNA) where: Base-Base interactions energy: -225.707 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.946 local terms energy: -116.183226 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -13.304 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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -354.603606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.603606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.603606 (E_RNA) where: Base-Base interactions energy: -236.405 where: short stacking energy: -105.013 Base-Backbone interact. energy: -1.629 local terms energy: -116.569418 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.136 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -347.770647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.770647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.770647 (E_RNA) where: Base-Base interactions energy: -236.502 where: short stacking energy: -112.891 Base-Backbone interact. energy: -0.298 local terms energy: -110.969935 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -337.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.763442 (E_RNA) where: Base-Base interactions energy: -240.725 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.413 local terms energy: -96.625512 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -315.955805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.955805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.955805 (E_RNA) where: Base-Base interactions energy: -217.431 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.153 local terms energy: -98.371849 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -23.914 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -231.370845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.370845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.370845 (E_RNA) where: Base-Base interactions energy: -149.615 where: short stacking energy: -70.011 Base-Backbone interact. energy: -0.158 local terms energy: -81.597328 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -204.302386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.302386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.302386 (E_RNA) where: Base-Base interactions energy: -114.318 where: short stacking energy: -55.258 Base-Backbone interact. energy: 1.315 local terms energy: -91.299520 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -11.535 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: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -114.998328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.998328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.998328 (E_RNA) where: Base-Base interactions energy: -46.757 where: short stacking energy: -31.118 Base-Backbone interact. energy: 0.953 local terms energy: -69.194837 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -10.325 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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -396.147353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.147353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.147353 (E_RNA) where: Base-Base interactions energy: -271.869 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.720 local terms energy: -123.557744 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -363.712381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.712381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.712381 (E_RNA) where: Base-Base interactions energy: -237.452 where: short stacking energy: -108.839 Base-Backbone interact. energy: 0.447 local terms energy: -126.707216 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -356.463236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.463236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.463236 (E_RNA) where: Base-Base interactions energy: -247.535 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.170 local terms energy: -108.759110 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -331.910998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.910998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.910998 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.882 local terms energy: -110.317474 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.536 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -339.516858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.516858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.516858 (E_RNA) where: Base-Base interactions energy: -231.604 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.244 local terms energy: -107.668827 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.536 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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -343.165546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.165546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.165546 (E_RNA) where: Base-Base interactions energy: -239.420 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.847 local terms energy: -102.898938 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -302.925425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.925425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.925425 (E_RNA) where: Base-Base interactions energy: -211.622 where: short stacking energy: -88.670 Base-Backbone interact. energy: -1.360 local terms energy: -89.943564 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -215.421436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.421436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.421436 (E_RNA) where: Base-Base interactions energy: -132.397 where: short stacking energy: -64.605 Base-Backbone interact. energy: -0.446 local terms energy: -82.579239 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -211.249263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.249263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.249263 (E_RNA) where: Base-Base interactions energy: -124.353 where: short stacking energy: -60.850 Base-Backbone interact. energy: -0.371 local terms energy: -86.525668 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -123.853877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.853877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.853877 (E_RNA) where: Base-Base interactions energy: -45.419 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.251 local terms energy: -78.184263 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -393.202106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.202106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.202106 (E_RNA) where: Base-Base interactions energy: -273.758 where: short stacking energy: -107.030 Base-Backbone interact. energy: -0.421 local terms energy: -119.023142 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -355.983017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.983017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.983017 (E_RNA) where: Base-Base interactions energy: -233.607 where: short stacking energy: -99.187 Base-Backbone interact. energy: 0.461 local terms energy: -122.836925 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -30.450 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: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -360.241274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.241274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.241274 (E_RNA) where: Base-Base interactions energy: -242.229 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.229 local terms energy: -117.782776 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.780 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -333.744008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.744008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.744008 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -99.416 Base-Backbone interact. energy: -0.083 local terms energy: -113.330452 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -15.736 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -320.119006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.119006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.119006 (E_RNA) where: Base-Base interactions energy: -219.452 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.349 local terms energy: -100.317669 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -317.399568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.399568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.399568 (E_RNA) where: Base-Base interactions energy: -217.034 where: short stacking energy: -90.239 Base-Backbone interact. energy: 1.513 local terms energy: -101.879117 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -334.217657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.217657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.217657 (E_RNA) where: Base-Base interactions energy: -230.183 where: short stacking energy: -85.577 Base-Backbone interact. energy: -0.254 local terms energy: -103.780833 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -232.187519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.187519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.187519 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -66.926 Base-Backbone interact. energy: 0.174 local terms energy: -85.677810 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -215.441076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.441076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.441076 (E_RNA) where: Base-Base interactions energy: -132.605 where: short stacking energy: -69.699 Base-Backbone interact. energy: -0.262 local terms energy: -82.574427 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -14.118 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -125.572768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.572768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.572768 (E_RNA) where: Base-Base interactions energy: -46.190 where: short stacking energy: -39.406 Base-Backbone interact. energy: -0.108 local terms energy: -79.274681 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -3.951 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -395.328141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.328141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.328141 (E_RNA) where: Base-Base interactions energy: -273.893 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.209 local terms energy: -121.226151 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -343.116007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.116007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.116007 (E_RNA) where: Base-Base interactions energy: -226.526 where: short stacking energy: -102.900 Base-Backbone interact. energy: -0.706 local terms energy: -115.884316 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -354.607817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.607817 (E_RNA) where: Base-Base interactions energy: -235.835 where: short stacking energy: -107.736 Base-Backbone interact. energy: -0.709 local terms energy: -118.063425 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -30.849 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -335.854833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.854833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.854833 (E_RNA) where: Base-Base interactions energy: -226.090 where: short stacking energy: -103.035 Base-Backbone interact. energy: -0.034 local terms energy: -109.731165 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -329.168335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.168335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.168335 (E_RNA) where: Base-Base interactions energy: -224.314 where: short stacking energy: -105.872 Base-Backbone interact. energy: 0.370 local terms energy: -105.223930 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -25.764 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: 124 Temperature: 1.150000 Total energy: -325.571990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.571990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.571990 (E_RNA) where: Base-Base interactions energy: -213.302 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.316 local terms energy: -111.954204 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -19.538 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -322.872035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.872035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.872035 (E_RNA) where: Base-Base interactions energy: -223.906 where: short stacking energy: -95.964 Base-Backbone interact. energy: 0.485 local terms energy: -99.450726 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -247.989289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.989289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.989289 (E_RNA) where: Base-Base interactions energy: -155.921 where: short stacking energy: -74.242 Base-Backbone interact. energy: 1.523 local terms energy: -93.591836 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -119.072078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.072078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.072078 (E_RNA) where: Base-Base interactions energy: -40.951 where: short stacking energy: -40.951 Base-Backbone interact. energy: -0.180 local terms energy: -77.940886 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -273.234478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.234478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.234478 (E_RNA) where: Base-Base interactions energy: -182.956 where: short stacking energy: -68.561 Base-Backbone interact. energy: -0.138 local terms energy: -90.141017 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -12.997 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: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -395.930717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.930717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.930717 (E_RNA) where: Base-Base interactions energy: -272.360 where: short stacking energy: -105.992 Base-Backbone interact. energy: -0.277 local terms energy: -123.293916 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -29.847 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -360.884264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.884264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.884264 (E_RNA) where: Base-Base interactions energy: -249.520 where: short stacking energy: -112.794 Base-Backbone interact. energy: -2.301 local terms energy: -109.063343 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -28.813 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: 125 Temperature: 1.000000 Total energy: -349.739193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.739193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.739193 (E_RNA) where: Base-Base interactions energy: -238.697 where: short stacking energy: -108.854 Base-Backbone interact. energy: -0.174 local terms energy: -110.867766 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -344.555494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.555494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.555494 (E_RNA) where: Base-Base interactions energy: -226.222 where: short stacking energy: -102.872 Base-Backbone interact. energy: 0.112 local terms energy: -118.444949 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -29.418 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -328.898336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.898336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.898336 (E_RNA) where: Base-Base interactions energy: -223.005 where: short stacking energy: -102.001 Base-Backbone interact. energy: -0.014 local terms energy: -105.879252 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -23.500 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: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -311.914426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.914426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.914426 (E_RNA) where: Base-Base interactions energy: -211.959 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.282 local terms energy: -99.673313 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -8.088 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -292.694420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.694420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.694420 (E_RNA) where: Base-Base interactions energy: -197.417 where: short stacking energy: -79.535 Base-Backbone interact. energy: -0.511 local terms energy: -94.765644 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -24.618 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -244.462862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.462862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.462862 (E_RNA) where: Base-Base interactions energy: -161.480 where: short stacking energy: -79.370 Base-Backbone interact. energy: -0.092 local terms energy: -82.890280 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -14.293 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -113.597752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.597752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.597752 (E_RNA) where: Base-Base interactions energy: -33.648 where: short stacking energy: -26.990 Base-Backbone interact. energy: 2.038 local terms energy: -81.988503 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: 2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -271.685437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.685437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.685437 (E_RNA) where: Base-Base interactions energy: -180.648 where: short stacking energy: -65.163 Base-Backbone interact. energy: 0.472 local terms energy: -91.509387 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -398.784089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.784089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.784089 (E_RNA) where: Base-Base interactions energy: -280.175 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.327 local terms energy: -118.281257 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -350.482851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.482851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.482851 (E_RNA) where: Base-Base interactions energy: -240.251 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.227 local terms energy: -110.005543 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -352.572282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.572282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.572282 (E_RNA) where: Base-Base interactions energy: -235.376 where: short stacking energy: -104.166 Base-Backbone interact. energy: 0.057 local terms energy: -117.253487 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -337.545622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.545622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.545622 (E_RNA) where: Base-Base interactions energy: -221.789 where: short stacking energy: -99.704 Base-Backbone interact. energy: -0.181 local terms energy: -115.575555 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -14.852 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -325.277912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.277912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.277912 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.856 local terms energy: -105.313145 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -316.398698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.398698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.398698 (E_RNA) where: Base-Base interactions energy: -212.995 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.543 local terms energy: -102.860363 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -22.113 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -275.536633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.536633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.536633 (E_RNA) where: Base-Base interactions energy: -178.750 where: short stacking energy: -83.082 Base-Backbone interact. energy: -0.555 local terms energy: -96.231426 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -231.408110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.408110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.408110 (E_RNA) where: Base-Base interactions energy: -143.299 where: short stacking energy: -64.276 Base-Backbone interact. energy: -0.195 local terms energy: -87.914377 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -299.714116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.714116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.714116 (E_RNA) where: Base-Base interactions energy: -197.269 where: short stacking energy: -86.049 Base-Backbone interact. energy: -0.256 local terms energy: -102.189765 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -122.002030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.002030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.002030 (E_RNA) where: Base-Base interactions energy: -42.755 where: short stacking energy: -42.315 Base-Backbone interact. energy: 0.275 local terms energy: -79.521819 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -12.573 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: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -392.508943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.508943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.508943 (E_RNA) where: Base-Base interactions energy: -269.295 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.307 local terms energy: -122.906180 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -31.002 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -356.003654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.003654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.003654 (E_RNA) where: Base-Base interactions energy: -245.972 where: short stacking energy: -103.167 Base-Backbone interact. energy: 0.196 local terms energy: -110.227291 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -339.783239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.783239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.783239 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.584 local terms energy: -111.851244 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -358.429935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.429935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.429935 (E_RNA) where: Base-Base interactions energy: -240.455 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.032 local terms energy: -117.942728 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -15.456 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -337.873647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.873647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.873647 (E_RNA) where: Base-Base interactions energy: -223.058 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.344 local terms energy: -114.471200 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -29.555 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -329.223385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.223385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.223385 (E_RNA) where: Base-Base interactions energy: -223.573 where: short stacking energy: -101.247 Base-Backbone interact. energy: 0.044 local terms energy: -105.694550 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -275.108720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.108720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108720 (E_RNA) where: Base-Base interactions energy: -176.538 where: short stacking energy: -80.577 Base-Backbone interact. energy: -0.186 local terms energy: -98.384256 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -13.996 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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -277.425237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.425237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.425237 (E_RNA) where: Base-Base interactions energy: -180.107 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.669 local terms energy: -96.649607 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -226.135789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.135789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.135789 (E_RNA) where: Base-Base interactions energy: -134.962 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.216 local terms energy: -90.957661 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -16.098 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -127.024344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.024344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.024344 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -39.313 Base-Backbone interact. energy: -0.871 local terms energy: -63.305545 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -2.005 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -365.883088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883088 (E_RNA) where: Base-Base interactions energy: -235.392 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.128 local terms energy: -130.363241 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -32.981 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -377.447872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.447872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.447872 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.969 local terms energy: -119.574159 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -29.021 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -376.143517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.143517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.143517 (E_RNA) where: Base-Base interactions energy: -253.706 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.362 local terms energy: -122.076322 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -353.662288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.662288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.662288 (E_RNA) where: Base-Base interactions energy: -231.541 where: short stacking energy: -101.205 Base-Backbone interact. energy: -1.045 local terms energy: -121.076370 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -32.004 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -333.883458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.883458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.883458 (E_RNA) where: Base-Base interactions energy: -228.227 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.181 local terms energy: -105.476071 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -28.652 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -324.305464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.305464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.305464 (E_RNA) where: Base-Base interactions energy: -217.613 where: short stacking energy: -98.011 Base-Backbone interact. energy: 1.168 local terms energy: -107.859969 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -26.890 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -276.400152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.400152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.400152 (E_RNA) where: Base-Base interactions energy: -184.775 where: short stacking energy: -64.858 Base-Backbone interact. energy: 0.029 local terms energy: -91.654494 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -290.651070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.651070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.651070 (E_RNA) where: Base-Base interactions energy: -196.671 where: short stacking energy: -84.431 Base-Backbone interact. energy: 0.177 local terms energy: -94.156973 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -18.398 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -182.303087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.303087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.303087 (E_RNA) where: Base-Base interactions energy: -101.507 where: short stacking energy: -42.815 Base-Backbone interact. energy: 0.623 local terms energy: -81.418194 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -116.169958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.169958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.169958 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -38.985 Base-Backbone interact. energy: -0.116 local terms energy: -73.352475 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -13.935 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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -360.932336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.932336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.932336 (E_RNA) where: Base-Base interactions energy: -244.823 where: short stacking energy: -119.947 Base-Backbone interact. energy: 0.847 local terms energy: -116.956537 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -33.761 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: 129 Temperature: 0.950000 Total energy: -380.590369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.590369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.590369 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -111.750 Base-Backbone interact. energy: -0.059 local terms energy: -119.506904 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -369.383033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.383033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.383033 (E_RNA) where: Base-Base interactions energy: -258.122 where: short stacking energy: -104.825 Base-Backbone interact. energy: -0.108 local terms energy: -111.152973 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -329.840733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.840733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.840733 (E_RNA) where: Base-Base interactions energy: -219.730 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.026 local terms energy: -110.084139 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -337.146165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.146165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.146165 (E_RNA) where: Base-Base interactions energy: -230.252 where: short stacking energy: -105.061 Base-Backbone interact. energy: -0.842 local terms energy: -106.052151 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -26.894 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -333.319215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.319215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.319215 (E_RNA) where: Base-Base interactions energy: -219.564 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.583 local terms energy: -113.171835 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -284.513912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.513912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.513912 (E_RNA) where: Base-Base interactions energy: -182.691 where: short stacking energy: -87.756 Base-Backbone interact. energy: -2.441 local terms energy: -99.382457 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.821 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: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -287.207515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.207515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.207515 (E_RNA) where: Base-Base interactions energy: -186.594 where: short stacking energy: -79.259 Base-Backbone interact. energy: -0.120 local terms energy: -100.493104 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -17.095 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -123.888773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.888773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.888773 (E_RNA) where: Base-Base interactions energy: -56.653 where: short stacking energy: -36.974 Base-Backbone interact. energy: -1.528 local terms energy: -65.707283 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: 1.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -143.778910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.778910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.778910 (E_RNA) where: Base-Base interactions energy: -72.186 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.203 local terms energy: -71.389793 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -381.256666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.256666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.256666 (E_RNA) where: Base-Base interactions energy: -262.557 where: short stacking energy: -107.969 Base-Backbone interact. energy: -0.195 local terms energy: -118.504670 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -352.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.897668 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.372 local terms energy: -119.845950 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.120 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -363.837309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.837309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.837309 (E_RNA) where: Base-Base interactions energy: -245.680 where: short stacking energy: -101.531 Base-Backbone interact. energy: -0.081 local terms energy: -118.075721 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -19.704 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: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -340.481475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.481475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.481475 (E_RNA) where: Base-Base interactions energy: -227.400 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.039 local terms energy: -113.042520 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -340.033626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.033626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.033626 (E_RNA) where: Base-Base interactions energy: -223.077 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.529 local terms energy: -116.428239 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -324.434714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.434714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.434714 (E_RNA) where: Base-Base interactions energy: -219.220 where: short stacking energy: -109.174 Base-Backbone interact. energy: -0.963 local terms energy: -104.251212 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -277.886916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.886916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.886916 (E_RNA) where: Base-Base interactions energy: -186.309 where: short stacking energy: -66.703 Base-Backbone interact. energy: 0.721 local terms energy: -92.299641 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -278.737486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.737486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.737486 (E_RNA) where: Base-Base interactions energy: -191.848 where: short stacking energy: -77.756 Base-Backbone interact. energy: 0.674 local terms energy: -87.563443 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -128.752039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.752039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.752039 (E_RNA) where: Base-Base interactions energy: -54.885 where: short stacking energy: -31.051 Base-Backbone interact. energy: -0.209 local terms energy: -73.658100 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: 4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -107.651493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.651493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.651493 (E_RNA) where: Base-Base interactions energy: -37.202 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.203 local terms energy: -70.246228 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -376.940757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.940757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.940757 (E_RNA) where: Base-Base interactions energy: -261.570 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.019 local terms energy: -115.351494 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -33.955 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -371.769739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.769739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.769739 (E_RNA) where: Base-Base interactions energy: -259.752 where: short stacking energy: -105.023 Base-Backbone interact. energy: 1.103 local terms energy: -113.120919 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -352.958069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.958069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.958069 (E_RNA) where: Base-Base interactions energy: -233.475 where: short stacking energy: -106.888 Base-Backbone interact. energy: 0.583 local terms energy: -120.066328 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -332.462438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.462438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.462438 (E_RNA) where: Base-Base interactions energy: -225.415 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.236 local terms energy: -106.811117 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -27.232 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: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -331.404398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.404398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.404398 (E_RNA) where: Base-Base interactions energy: -225.951 where: short stacking energy: -95.336 Base-Backbone interact. energy: -0.144 local terms energy: -105.309525 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.135 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -320.355194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.355194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.355194 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -88.424 Base-Backbone interact. energy: -0.210 local terms energy: -109.379312 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -286.562449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.562449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.562449 (E_RNA) where: Base-Base interactions energy: -196.700 where: short stacking energy: -80.054 Base-Backbone interact. energy: -0.196 local terms energy: -89.666752 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -16.059 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: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -280.437159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.437159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.437159 (E_RNA) where: Base-Base interactions energy: -183.278 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.397 local terms energy: -96.761348 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -21.066 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -127.118275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.118275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.118275 (E_RNA) where: Base-Base interactions energy: -47.956 where: short stacking energy: -44.795 Base-Backbone interact. energy: 1.239 local terms energy: -80.401508 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -120.926737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.926737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.926737 (E_RNA) where: Base-Base interactions energy: -50.477 where: short stacking energy: -45.613 Base-Backbone interact. energy: -0.392 local terms energy: -70.057243 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -384.514294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.514294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.514294 (E_RNA) where: Base-Base interactions energy: -264.660 where: short stacking energy: -120.089 Base-Backbone interact. energy: -0.076 local terms energy: -119.778607 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -371.200865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.200865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.200865 (E_RNA) where: Base-Base interactions energy: -250.617 where: short stacking energy: -104.024 Base-Backbone interact. energy: -0.203 local terms energy: -120.380513 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -30.065 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: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -343.405829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.405829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.405829 (E_RNA) where: Base-Base interactions energy: -235.707 where: short stacking energy: -109.837 Base-Backbone interact. energy: 0.890 local terms energy: -108.588437 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -18.223 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -347.924446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.924446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.924446 (E_RNA) where: Base-Base interactions energy: -232.649 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.021 local terms energy: -115.253589 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -332.300320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.300320 (E_RNA) where: Base-Base interactions energy: -222.452 where: short stacking energy: -99.065 Base-Backbone interact. energy: -0.192 local terms energy: -109.657157 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -327.887536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.887536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.887536 (E_RNA) where: Base-Base interactions energy: -229.846 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.323 local terms energy: -97.717857 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -312.834154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.834154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.834154 (E_RNA) where: Base-Base interactions energy: -203.804 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.252 local terms energy: -108.778177 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -230.592683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.592683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.592683 (E_RNA) where: Base-Base interactions energy: -141.662 where: short stacking energy: -68.863 Base-Backbone interact. energy: -0.193 local terms energy: -88.737834 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -165.189651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.189651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.189651 (E_RNA) where: Base-Base interactions energy: -76.398 where: short stacking energy: -50.547 Base-Backbone interact. energy: -0.027 local terms energy: -88.764341 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -113.242054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.242054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.242054 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -43.304 Base-Backbone interact. energy: 0.125 local terms energy: -70.007507 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -378.981407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.981407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.981407 (E_RNA) where: Base-Base interactions energy: -258.746 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.023 local terms energy: -120.212241 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -385.592488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.592488 (E_RNA) where: Base-Base interactions energy: -265.175 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.494 local terms energy: -119.923625 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -33.541 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: 133 Temperature: 1.000000 Total energy: -350.748028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.748028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.748028 (E_RNA) where: Base-Base interactions energy: -230.939 where: short stacking energy: -105.575 Base-Backbone interact. energy: -0.409 local terms energy: -119.399934 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -346.275472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.275472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.275472 (E_RNA) where: Base-Base interactions energy: -233.215 where: short stacking energy: -106.321 Base-Backbone interact. energy: -0.130 local terms energy: -112.929827 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -340.768103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.768103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768103 (E_RNA) where: Base-Base interactions energy: -228.642 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.252 local terms energy: -111.874713 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -338.830038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.830038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.830038 (E_RNA) where: Base-Base interactions energy: -230.897 where: short stacking energy: -95.034 Base-Backbone interact. energy: -0.066 local terms energy: -107.866289 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -319.227477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.227477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.227477 (E_RNA) where: Base-Base interactions energy: -206.584 where: short stacking energy: -86.036 Base-Backbone interact. energy: -0.321 local terms energy: -112.321774 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -27.292 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -187.055895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.055895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.055895 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -58.954 Base-Backbone interact. energy: -0.085 local terms energy: -86.652851 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -138.124213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.124213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.124213 (E_RNA) where: Base-Base interactions energy: -79.854 where: short stacking energy: -37.504 Base-Backbone interact. energy: -0.454 local terms energy: -57.815847 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -123.102061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.102061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.102061 (E_RNA) where: Base-Base interactions energy: -48.976 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.174 local terms energy: -73.951450 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -378.121170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.121170 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.173 local terms energy: -119.975016 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -378.130221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.130221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.130221 (E_RNA) where: Base-Base interactions energy: -260.419 where: short stacking energy: -110.215 Base-Backbone interact. energy: -0.313 local terms energy: -117.398541 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -345.900619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.900619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.900619 (E_RNA) where: Base-Base interactions energy: -232.709 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.060 local terms energy: -113.131863 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -33.688 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -327.467964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.467964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.467964 (E_RNA) where: Base-Base interactions energy: -229.512 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.317 local terms energy: -97.639235 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -348.975295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.975295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.975295 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.908 local terms energy: -104.870375 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -7.226 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: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -339.598297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.598297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598297 (E_RNA) where: Base-Base interactions energy: -229.781 where: short stacking energy: -94.244 Base-Backbone interact. energy: -0.505 local terms energy: -109.312347 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -26.901 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: 134 Temperature: 1.200000 Total energy: -336.012191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.012191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.012191 (E_RNA) where: Base-Base interactions energy: -231.244 where: short stacking energy: -92.835 Base-Backbone interact. energy: -0.568 local terms energy: -104.200354 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -24.901 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -183.814503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.814503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.814503 (E_RNA) where: Base-Base interactions energy: -109.763 where: short stacking energy: -64.707 Base-Backbone interact. energy: -0.270 local terms energy: -73.781841 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -9.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -123.679025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.679025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.679025 (E_RNA) where: Base-Base interactions energy: -41.082 where: short stacking energy: -41.082 Base-Backbone interact. energy: -0.316 local terms energy: -82.281853 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -116.852923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.852923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.852923 (E_RNA) where: Base-Base interactions energy: -45.808 where: short stacking energy: -40.183 Base-Backbone interact. energy: 0.548 local terms energy: -71.593035 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -15.500 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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -389.818742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.818742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818742 (E_RNA) where: Base-Base interactions energy: -260.990 where: short stacking energy: -113.705 Base-Backbone interact. energy: -0.081 local terms energy: -128.746940 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -31.114 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -349.469993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.469993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.469993 (E_RNA) where: Base-Base interactions energy: -236.435 where: short stacking energy: -115.658 Base-Backbone interact. energy: -0.090 local terms energy: -112.945591 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -368.583536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.583536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.583536 (E_RNA) where: Base-Base interactions energy: -253.610 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.082 local terms energy: -114.891107 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -34.010 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -359.463855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.463855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.463855 (E_RNA) where: Base-Base interactions energy: -252.834 where: short stacking energy: -114.250 Base-Backbone interact. energy: 1.456 local terms energy: -108.085346 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -18.528 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -328.214612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.214612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.214612 (E_RNA) where: Base-Base interactions energy: -215.507 where: short stacking energy: -91.953 Base-Backbone interact. energy: 0.562 local terms energy: -113.269868 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -329.291813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.291813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.291813 (E_RNA) where: Base-Base interactions energy: -228.437 where: short stacking energy: -98.542 Base-Backbone interact. energy: -0.969 local terms energy: -99.886226 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -16.060 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -330.488399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.488399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.488399 (E_RNA) where: Base-Base interactions energy: -224.083 where: short stacking energy: -91.915 Base-Backbone interact. energy: 0.514 local terms energy: -106.919517 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.564 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -207.939463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.939463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.939463 (E_RNA) where: Base-Base interactions energy: -123.274 where: short stacking energy: -66.312 Base-Backbone interact. energy: 4.079 local terms energy: -88.744479 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -126.039729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.039729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.039729 (E_RNA) where: Base-Base interactions energy: -45.440 where: short stacking energy: -45.440 Base-Backbone interact. energy: -0.152 local terms energy: -80.447737 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -141.697671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.697671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.697671 (E_RNA) where: Base-Base interactions energy: -62.296 where: short stacking energy: -48.489 Base-Backbone interact. energy: 0.957 local terms energy: -80.358444 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -4.843 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: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -384.490462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.490462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.490462 (E_RNA) where: Base-Base interactions energy: -253.104 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.083 local terms energy: -131.303932 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -339.517600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.517600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.517600 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -104.291 Base-Backbone interact. energy: -0.963 local terms energy: -112.564223 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -23.669 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -367.861317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.861317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.861317 (E_RNA) where: Base-Base interactions energy: -242.521 where: short stacking energy: -103.673 Base-Backbone interact. energy: -0.143 local terms energy: -125.198027 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -361.310035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.310035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.310035 (E_RNA) where: Base-Base interactions energy: -253.264 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.337 local terms energy: -107.708557 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -338.846296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.846296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.846296 (E_RNA) where: Base-Base interactions energy: -230.621 where: short stacking energy: -108.011 Base-Backbone interact. energy: -0.273 local terms energy: -107.951897 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -301.714243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.714243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.714243 (E_RNA) where: Base-Base interactions energy: -207.527 where: short stacking energy: -94.248 Base-Backbone interact. energy: -0.901 local terms energy: -93.287059 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -317.709468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.709468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.709468 (E_RNA) where: Base-Base interactions energy: -210.862 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.148 local terms energy: -106.699342 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -177.400702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.400702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.400702 (E_RNA) where: Base-Base interactions energy: -92.707 where: short stacking energy: -46.320 Base-Backbone interact. energy: 0.064 local terms energy: -84.757536 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -118.111317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.111317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.111317 (E_RNA) where: Base-Base interactions energy: -47.237 where: short stacking energy: -47.034 Base-Backbone interact. energy: -0.336 local terms energy: -70.538752 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -4.005 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -137.310820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.310820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.310820 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -33.655 Base-Backbone interact. energy: -0.152 local terms energy: -87.905527 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -382.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.994467 (E_RNA) where: Base-Base interactions energy: -263.844 where: short stacking energy: -109.495 Base-Backbone interact. energy: 0.349 local terms energy: -119.499724 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -34.613 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -367.039700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.039700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039700 (E_RNA) where: Base-Base interactions energy: -246.659 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.439 local terms energy: -119.941399 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -13.023 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -342.310573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.310573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.310573 (E_RNA) where: Base-Base interactions energy: -227.903 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.696 local terms energy: -113.711802 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.643 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -352.383829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.383829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.383829 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -95.496 Base-Backbone interact. energy: -0.267 local terms energy: -108.092429 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -350.021982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.021982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.021982 (E_RNA) where: Base-Base interactions energy: -235.809 where: short stacking energy: -98.461 Base-Backbone interact. energy: -0.799 local terms energy: -113.414677 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.749 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: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -330.963694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.963694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.963694 (E_RNA) where: Base-Base interactions energy: -237.014 where: short stacking energy: -105.349 Base-Backbone interact. energy: -0.327 local terms energy: -93.622706 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -15.546 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -318.202074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.202074 (E_RNA) where: Base-Base interactions energy: -203.670 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.498 local terms energy: -114.034490 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -19.469 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -187.102581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.102581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.102581 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.503 local terms energy: -76.133571 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -125.209091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.209091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.209091 (E_RNA) where: Base-Base interactions energy: -50.313 where: short stacking energy: -43.078 Base-Backbone interact. energy: 0.018 local terms energy: -74.914548 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -11.272 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -116.120389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.120389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.120389 (E_RNA) where: Base-Base interactions energy: -42.406 where: short stacking energy: -42.406 Base-Backbone interact. energy: 0.539 local terms energy: -74.253683 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -8.579 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -378.989307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.989307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.989307 (E_RNA) where: Base-Base interactions energy: -261.344 where: short stacking energy: -103.111 Base-Backbone interact. energy: -0.591 local terms energy: -117.053821 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -387.745916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.745916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.745916 (E_RNA) where: Base-Base interactions energy: -268.431 where: short stacking energy: -113.879 Base-Backbone interact. energy: -0.181 local terms energy: -119.133880 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -32.576 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -360.259479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259479 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -99.203 Base-Backbone interact. energy: -0.056 local terms energy: -106.924611 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -325.757049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.757049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.757049 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.857 local terms energy: -106.667078 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -345.067068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.067068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.067068 (E_RNA) where: Base-Base interactions energy: -236.621 where: short stacking energy: -94.996 Base-Backbone interact. energy: -0.937 local terms energy: -107.509621 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -26.912 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: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -320.081970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.081970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.081970 (E_RNA) where: Base-Base interactions energy: -209.980 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.509 local terms energy: -109.592308 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.216 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: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -319.360448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.360448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.360448 (E_RNA) where: Base-Base interactions energy: -215.361 where: short stacking energy: -87.429 Base-Backbone interact. energy: 1.413 local terms energy: -105.412419 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -173.612695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.612695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.612695 (E_RNA) where: Base-Base interactions energy: -98.255 where: short stacking energy: -55.887 Base-Backbone interact. energy: -0.295 local terms energy: -75.061896 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -8.700 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: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -141.572099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.572099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.572099 (E_RNA) where: Base-Base interactions energy: -65.120 where: short stacking energy: -47.927 Base-Backbone interact. energy: -0.116 local terms energy: -76.336187 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -156.497733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.497733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.497733 (E_RNA) where: Base-Base interactions energy: -78.602 where: short stacking energy: -47.929 Base-Backbone interact. energy: -0.352 local terms energy: -77.543885 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -12.438 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -385.431627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.431627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.431627 (E_RNA) where: Base-Base interactions energy: -273.050 where: short stacking energy: -116.617 Base-Backbone interact. energy: 1.034 local terms energy: -113.415284 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -378.121426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.121426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.121426 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.008 local terms energy: -121.944148 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -377.093964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.093964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.093964 (E_RNA) where: Base-Base interactions energy: -259.435 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.228 local terms energy: -117.430897 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -338.273521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.273521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.273521 (E_RNA) where: Base-Base interactions energy: -223.055 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.039 local terms energy: -115.179595 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -334.209779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.209779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.209779 (E_RNA) where: Base-Base interactions energy: -233.678 where: short stacking energy: -94.122 Base-Backbone interact. energy: -0.377 local terms energy: -100.154131 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -324.338037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.338037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338037 (E_RNA) where: Base-Base interactions energy: -206.586 where: short stacking energy: -93.276 Base-Backbone interact. energy: -0.192 local terms energy: -117.559323 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -319.089878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.089878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.089878 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -91.753 Base-Backbone interact. energy: -0.773 local terms energy: -110.467699 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -173.647412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.647412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.647412 (E_RNA) where: Base-Base interactions energy: -101.048 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.439 local terms energy: -72.160747 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -115.729149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.729149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.729149 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -33.321 Base-Backbone interact. energy: 0.945 local terms energy: -81.393352 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -146.500756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.500756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.500756 (E_RNA) where: Base-Base interactions energy: -70.125 where: short stacking energy: -34.466 Base-Backbone interact. energy: -0.859 local terms energy: -75.515923 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -5.480 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: 140 Temperature: 0.900000 Total energy: -380.015284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.015284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.015284 (E_RNA) where: Base-Base interactions energy: -264.167 where: short stacking energy: -113.214 Base-Backbone interact. energy: -1.021 local terms energy: -114.827785 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -14.625 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -375.940708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.940708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.940708 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -109.554 Base-Backbone interact. energy: -0.828 local terms energy: -118.856139 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.132 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -340.534873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534873 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -99.530 Base-Backbone interact. energy: 0.143 local terms energy: -116.904402 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -28.118 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -373.161864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.161864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.161864 (E_RNA) where: Base-Base interactions energy: -262.119 where: short stacking energy: -109.035 Base-Backbone interact. energy: -1.078 local terms energy: -109.964324 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -329.994690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.994690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.994690 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -102.462 Base-Backbone interact. energy: -0.204 local terms energy: -102.199490 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -340.549779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.549779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.549779 (E_RNA) where: Base-Base interactions energy: -227.867 where: short stacking energy: -96.781 Base-Backbone interact. energy: -0.731 local terms energy: -111.951842 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -20.514 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -305.977326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.977326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.977326 (E_RNA) where: Base-Base interactions energy: -205.259 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.215 local terms energy: -100.503159 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -199.288581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.288581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.288581 (E_RNA) where: Base-Base interactions energy: -126.099 where: short stacking energy: -65.967 Base-Backbone interact. energy: -0.047 local terms energy: -73.143003 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -123.991161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.991161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.991161 (E_RNA) where: Base-Base interactions energy: -50.447 where: short stacking energy: -46.507 Base-Backbone interact. energy: -0.211 local terms energy: -73.333656 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -119.744609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.744609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.744609 (E_RNA) where: Base-Base interactions energy: -49.824 where: short stacking energy: -37.504 Base-Backbone interact. energy: -0.340 local terms energy: -69.580554 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -378.337809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.337809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.337809 (E_RNA) where: Base-Base interactions energy: -264.536 where: short stacking energy: -114.396 Base-Backbone interact. energy: -0.259 local terms energy: -113.542590 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -13.359 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -375.445150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.445150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445150 (E_RNA) where: Base-Base interactions energy: -257.429 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.467 local terms energy: -117.549302 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -347.211187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.211187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.211187 (E_RNA) where: Base-Base interactions energy: -235.159 where: short stacking energy: -98.971 Base-Backbone interact. energy: 0.164 local terms energy: -112.215932 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -26.714 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: 141 Temperature: 1.050000 Total energy: -338.937416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.937416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.937416 (E_RNA) where: Base-Base interactions energy: -221.858 where: short stacking energy: -100.283 Base-Backbone interact. energy: -0.251 local terms energy: -116.828532 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -385.773115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.773115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.773115 (E_RNA) where: Base-Base interactions energy: -266.806 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.085 local terms energy: -118.882462 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -32.617 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: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -338.911391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.911391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.911391 (E_RNA) where: Base-Base interactions energy: -231.805 where: short stacking energy: -87.691 Base-Backbone interact. energy: 1.017 local terms energy: -108.124268 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -318.615732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.615732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.615732 (E_RNA) where: Base-Base interactions energy: -217.207 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.089 local terms energy: -101.319247 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -190.043634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.043634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.043634 (E_RNA) where: Base-Base interactions energy: -113.154 where: short stacking energy: -50.374 Base-Backbone interact. energy: -0.236 local terms energy: -76.653889 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -141.169522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.169522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.169522 (E_RNA) where: Base-Base interactions energy: -66.468 where: short stacking energy: -50.682 Base-Backbone interact. energy: -0.361 local terms energy: -74.340316 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -17.461 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -114.238067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.238067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.238067 (E_RNA) where: Base-Base interactions energy: -40.137 where: short stacking energy: -40.137 Base-Backbone interact. energy: 1.057 local terms energy: -75.158360 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: 0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -375.686719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.686719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.686719 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -109.386 Base-Backbone interact. energy: -1.328 local terms energy: -113.640580 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -374.658290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.658290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.658290 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -109.077 Base-Backbone interact. energy: -0.075 local terms energy: -119.877550 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -344.791940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.791940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.791940 (E_RNA) where: Base-Base interactions energy: -235.165 where: short stacking energy: -110.415 Base-Backbone interact. energy: -0.120 local terms energy: -109.506973 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -27.780 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -334.262054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.262054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.262054 (E_RNA) where: Base-Base interactions energy: -227.446 where: short stacking energy: -93.952 Base-Backbone interact. energy: 1.343 local terms energy: -108.159149 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -19.456 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -333.849315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.849315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.849315 (E_RNA) where: Base-Base interactions energy: -221.547 where: short stacking energy: -98.417 Base-Backbone interact. energy: 2.478 local terms energy: -114.780247 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -364.563893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.563893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.563893 (E_RNA) where: Base-Base interactions energy: -244.764 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.064 local terms energy: -119.736151 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -317.803467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.803467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.803467 (E_RNA) where: Base-Base interactions energy: -220.455 where: short stacking energy: -99.060 Base-Backbone interact. energy: -0.123 local terms energy: -97.225325 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -6.784 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -208.105712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.105712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.105712 (E_RNA) where: Base-Base interactions energy: -128.957 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.420 local terms energy: -78.728582 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -14.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -132.058477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.058477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.058477 (E_RNA) where: Base-Base interactions energy: -55.146 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.172 local terms energy: -76.739771 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -113.737380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.737380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.737380 (E_RNA) where: Base-Base interactions energy: -55.109 where: short stacking energy: -36.148 Base-Backbone interact. energy: -0.322 local terms energy: -58.306524 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: 0.012 tors. eta vs tors. theta energy: 4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -386.506456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.506456 (E_RNA) where: Base-Base interactions energy: -274.110 where: short stacking energy: -119.199 Base-Backbone interact. energy: 0.925 local terms energy: -113.321848 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -376.387716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.387716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.387716 (E_RNA) where: Base-Base interactions energy: -251.854 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.007 local terms energy: -124.526065 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -341.643988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.643988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.643988 (E_RNA) where: Base-Base interactions energy: -232.279 where: short stacking energy: -95.991 Base-Backbone interact. energy: -0.319 local terms energy: -109.045580 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -20.100 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: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -336.956402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.956402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.956402 (E_RNA) where: Base-Base interactions energy: -220.791 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.361 local terms energy: -115.805131 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -27.274 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: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -316.291214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.291214 (E_RNA) where: Base-Base interactions energy: -225.501 where: short stacking energy: -90.157 Base-Backbone interact. energy: -0.277 local terms energy: -90.513109 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -3.972 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: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -346.603025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.603025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.603025 (E_RNA) where: Base-Base interactions energy: -234.492 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.345 local terms energy: -111.765818 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -324.764713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.764713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764713 (E_RNA) where: Base-Base interactions energy: -228.519 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.110 local terms energy: -96.136045 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -23.168 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -195.249089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.249089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.249089 (E_RNA) where: Base-Base interactions energy: -122.579 where: short stacking energy: -73.131 Base-Backbone interact. energy: -0.360 local terms energy: -72.310400 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -135.032297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.032297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.032297 (E_RNA) where: Base-Base interactions energy: -59.114 where: short stacking energy: -45.781 Base-Backbone interact. energy: -0.128 local terms energy: -75.790165 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -116.383806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.383806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.383806 (E_RNA) where: Base-Base interactions energy: -42.124 where: short stacking energy: -35.976 Base-Backbone interact. energy: 1.565 local terms energy: -75.824507 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -4.896 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -385.551196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.551196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.551196 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -110.861 Base-Backbone interact. energy: -0.002 local terms energy: -128.164885 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -30.572 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -375.460313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.460313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.460313 (E_RNA) where: Base-Base interactions energy: -256.427 where: short stacking energy: -105.723 Base-Backbone interact. energy: 0.225 local terms energy: -119.258311 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.818 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -360.173028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.173028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.173028 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -113.652 Base-Backbone interact. energy: -0.146 local terms energy: -121.808476 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -333.776154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.776154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.776154 (E_RNA) where: Base-Base interactions energy: -235.696 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.316 local terms energy: -97.764915 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -14.783 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: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -357.100756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.100756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.100756 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -91.989 Base-Backbone interact. energy: -0.188 local terms energy: -109.754253 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -291.575160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.575160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.575160 (E_RNA) where: Base-Base interactions energy: -196.972 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.377 local terms energy: -94.225678 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.979 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -309.482712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.482712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.482712 (E_RNA) where: Base-Base interactions energy: -203.468 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.439 local terms energy: -105.576032 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.921 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -184.549687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.549687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.549687 (E_RNA) where: Base-Base interactions energy: -102.421 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.029 local terms energy: -82.099452 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -166.977956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.977956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.977956 (E_RNA) where: Base-Base interactions energy: -85.501 where: short stacking energy: -54.059 Base-Backbone interact. energy: 1.686 local terms energy: -83.162737 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -10.797 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: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -125.305373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.305373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.305373 (E_RNA) where: Base-Base interactions energy: -57.565 where: short stacking energy: -54.377 Base-Backbone interact. energy: -0.214 local terms energy: -67.526548 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -5.757 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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -383.416653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.416653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.416653 (E_RNA) where: Base-Base interactions energy: -260.754 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.381 local terms energy: -122.281708 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -34.249 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: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -362.004296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.004296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.004296 (E_RNA) where: Base-Base interactions energy: -244.921 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.247 local terms energy: -116.837184 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -25.640 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: 145 Temperature: 1.000000 Total energy: -381.086509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.086509 (E_RNA) where: Base-Base interactions energy: -263.059 where: short stacking energy: -107.574 Base-Backbone interact. energy: -0.270 local terms energy: -117.757202 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -348.738089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.738089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.738089 (E_RNA) where: Base-Base interactions energy: -244.407 where: short stacking energy: -101.671 Base-Backbone interact. energy: -0.366 local terms energy: -103.964908 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.279 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -361.105584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.105584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.105584 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -104.477 Base-Backbone interact. energy: -0.088 local terms energy: -115.553729 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -316.799785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.799785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.799785 (E_RNA) where: Base-Base interactions energy: -216.551 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.361 local terms energy: -99.887894 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -16.876 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -297.244849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.244849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.244849 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.078 local terms energy: -84.407193 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -195.425485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.425485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.425485 (E_RNA) where: Base-Base interactions energy: -113.831 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.226 local terms energy: -81.368423 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -19.580 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: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -174.345444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.345444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.345444 (E_RNA) where: Base-Base interactions energy: -101.727 where: short stacking energy: -52.571 Base-Backbone interact. energy: -0.615 local terms energy: -72.003364 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -3.648 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -116.950454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.950454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.950454 (E_RNA) where: Base-Base interactions energy: -37.134 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.234 local terms energy: -79.581894 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -379.710427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.710427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.710427 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -114.801 Base-Backbone interact. energy: -0.031 local terms energy: -118.377062 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -360.554840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.554840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.554840 (E_RNA) where: Base-Base interactions energy: -249.342 where: short stacking energy: -106.164 Base-Backbone interact. energy: 0.570 local terms energy: -111.783459 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -28.776 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -369.210845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.210845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.210845 (E_RNA) where: Base-Base interactions energy: -254.745 where: short stacking energy: -101.066 Base-Backbone interact. energy: -0.298 local terms energy: -114.167846 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -31.357 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: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -326.504405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.504405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.504405 (E_RNA) where: Base-Base interactions energy: -225.102 where: short stacking energy: -87.814 Base-Backbone interact. energy: 1.409 local terms energy: -102.811296 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -369.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.321937 (E_RNA) where: Base-Base interactions energy: -250.665 where: short stacking energy: -110.814 Base-Backbone interact. energy: 0.318 local terms energy: -118.975183 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -318.542714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.542714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.542714 (E_RNA) where: Base-Base interactions energy: -212.101 where: short stacking energy: -82.419 Base-Backbone interact. energy: -0.229 local terms energy: -106.212936 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -294.926130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.926130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.926130 (E_RNA) where: Base-Base interactions energy: -194.756 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.235 local terms energy: -99.935554 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -21.622 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: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -152.917918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.917918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.917918 (E_RNA) where: Base-Base interactions energy: -72.308 where: short stacking energy: -30.851 Base-Backbone interact. energy: -1.475 local terms energy: -79.135411 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -171.171921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.171921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.171921 (E_RNA) where: Base-Base interactions energy: -94.642 where: short stacking energy: -46.355 Base-Backbone interact. energy: 0.252 local terms energy: -76.781755 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -123.365128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.365128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.365128 (E_RNA) where: Base-Base interactions energy: -46.464 where: short stacking energy: -43.205 Base-Backbone interact. energy: -0.174 local terms energy: -76.727203 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -388.185826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.185826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.185826 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -120.432 Base-Backbone interact. energy: -0.352 local terms energy: -124.824092 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -362.421135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.421135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.421135 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -101.857 Base-Backbone interact. energy: -1.004 local terms energy: -116.102614 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -368.909718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.909718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.909718 (E_RNA) where: Base-Base interactions energy: -249.039 where: short stacking energy: -94.816 Base-Backbone interact. energy: 1.398 local terms energy: -121.268166 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -364.333016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.333016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.333016 (E_RNA) where: Base-Base interactions energy: -252.624 where: short stacking energy: -105.565 Base-Backbone interact. energy: 0.665 local terms energy: -112.374369 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -31.846 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: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -321.856836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.856836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.856836 (E_RNA) where: Base-Base interactions energy: -217.827 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.435 local terms energy: -103.595016 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.271 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: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -347.777273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.777273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.777273 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.270 local terms energy: -114.234313 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -21.957 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: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -295.027170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.027170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.027170 (E_RNA) where: Base-Base interactions energy: -200.850 where: short stacking energy: -86.885 Base-Backbone interact. energy: -1.291 local terms energy: -92.886688 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -8.494 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: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -215.466316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.466316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.466316 (E_RNA) where: Base-Base interactions energy: -131.877 where: short stacking energy: -58.346 Base-Backbone interact. energy: -1.078 local terms energy: -82.511772 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -119.736433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.736433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.736433 (E_RNA) where: Base-Base interactions energy: -53.851 where: short stacking energy: -48.855 Base-Backbone interact. energy: -0.579 local terms energy: -65.306710 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -113.858272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.858272 (E_RNA) where: Base-Base interactions energy: -43.299 where: short stacking energy: -43.644 Base-Backbone interact. energy: -0.203 local terms energy: -70.356590 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -382.476506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.476506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.476506 (E_RNA) where: Base-Base interactions energy: -259.844 where: short stacking energy: -109.156 Base-Backbone interact. energy: -0.036 local terms energy: -122.596532 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -34.832 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: 148 Temperature: 0.950000 Total energy: -357.718540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.718540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.718540 (E_RNA) where: Base-Base interactions energy: -235.902 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.140 local terms energy: -121.676568 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -379.262609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.262609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.262609 (E_RNA) where: Base-Base interactions energy: -261.054 where: short stacking energy: -111.016 Base-Backbone interact. energy: 0.510 local terms energy: -118.718776 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -354.515310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.515310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.515310 (E_RNA) where: Base-Base interactions energy: -247.299 where: short stacking energy: -108.376 Base-Backbone interact. energy: -0.357 local terms energy: -106.859197 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -345.426719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.426719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.426719 (E_RNA) where: Base-Base interactions energy: -242.428 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.792 local terms energy: -102.207217 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -15.375 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: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -311.877659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.877659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.877659 (E_RNA) where: Base-Base interactions energy: -213.635 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.495 local terms energy: -97.748456 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -15.621 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: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -303.390533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.390533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.390533 (E_RNA) where: Base-Base interactions energy: -207.163 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.208 local terms energy: -96.019204 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -201.146570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.146570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.146570 (E_RNA) where: Base-Base interactions energy: -125.850 where: short stacking energy: -66.539 Base-Backbone interact. energy: -1.000 local terms energy: -74.296864 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -147.143749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.143749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.143749 (E_RNA) where: Base-Base interactions energy: -64.996 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.411 local terms energy: -81.737299 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -121.346485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.346485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.346485 (E_RNA) where: Base-Base interactions energy: -47.048 where: short stacking energy: -41.968 Base-Backbone interact. energy: -0.226 local terms energy: -74.072928 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -380.861087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.861087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.861087 (E_RNA) where: Base-Base interactions energy: -265.868 where: short stacking energy: -112.703 Base-Backbone interact. energy: 0.293 local terms energy: -115.286047 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -29.780 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -386.947366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.947366 (E_RNA) where: Base-Base interactions energy: -272.637 where: short stacking energy: -120.151 Base-Backbone interact. energy: -0.105 local terms energy: -114.204970 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -358.998147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.998147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.998147 (E_RNA) where: Base-Base interactions energy: -237.294 where: short stacking energy: -103.478 Base-Backbone interact. energy: 0.003 local terms energy: -121.706714 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -349.129894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.129894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129894 (E_RNA) where: Base-Base interactions energy: -237.596 where: short stacking energy: -94.247 Base-Backbone interact. energy: -0.417 local terms energy: -111.116170 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -29.077 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: 149 Temperature: 1.100000 Total energy: -354.223949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.223949 (E_RNA) where: Base-Base interactions energy: -250.228 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.005 local terms energy: -103.990153 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -31.502 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -318.032972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.032972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.032972 (E_RNA) where: Base-Base interactions energy: -235.289 where: short stacking energy: -86.536 Base-Backbone interact. energy: -0.335 local terms energy: -82.409349 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -12.595 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: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -326.260128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.260128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.260128 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -94.114 Base-Backbone interact. energy: 1.020 local terms energy: -106.776055 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -178.476621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.476621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.476621 (E_RNA) where: Base-Base interactions energy: -96.991 where: short stacking energy: -53.728 Base-Backbone interact. energy: 0.057 local terms energy: -81.541988 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -14.551 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -115.301589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.301589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.301589 (E_RNA) where: Base-Base interactions energy: -51.670 where: short stacking energy: -33.455 Base-Backbone interact. energy: 0.036 local terms energy: -63.667817 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -155.824265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.824265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.824265 (E_RNA) where: Base-Base interactions energy: -83.033 where: short stacking energy: -45.226 Base-Backbone interact. energy: -0.246 local terms energy: -72.545174 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -4.589 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -383.367590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.367590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.367590 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -115.420 Base-Backbone interact. energy: 0.532 local terms energy: -116.873639 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -394.994095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.994095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.994095 (E_RNA) where: Base-Base interactions energy: -270.440 where: short stacking energy: -121.809 Base-Backbone interact. energy: 0.238 local terms energy: -124.792147 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -35.147 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: 150 Temperature: 1.000000 Total energy: -378.846099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.846099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.846099 (E_RNA) where: Base-Base interactions energy: -263.991 where: short stacking energy: -110.484 Base-Backbone interact. energy: -0.272 local terms energy: -114.582687 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -340.952966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.952966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.952966 (E_RNA) where: Base-Base interactions energy: -231.949 where: short stacking energy: -101.936 Base-Backbone interact. energy: 0.230 local terms energy: -109.234340 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -356.738708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.738708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.738708 (E_RNA) where: Base-Base interactions energy: -248.048 where: short stacking energy: -94.817 Base-Backbone interact. energy: -0.429 local terms energy: -108.261715 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -322.482253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.482253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.482253 (E_RNA) where: Base-Base interactions energy: -218.202 where: short stacking energy: -84.716 Base-Backbone interact. energy: -0.964 local terms energy: -103.316063 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -337.356580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.356580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.356580 (E_RNA) where: Base-Base interactions energy: -229.000 where: short stacking energy: -105.419 Base-Backbone interact. energy: -0.743 local terms energy: -107.613826 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -15.391 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -198.282235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.282235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.282235 (E_RNA) where: Base-Base interactions energy: -134.265 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.560 local terms energy: -63.456992 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -3.740 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -127.886496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.886496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.886496 (E_RNA) where: Base-Base interactions energy: -51.041 where: short stacking energy: -40.012 Base-Backbone interact. energy: -1.452 local terms energy: -75.393827 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -110.725962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.725962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.725962 (E_RNA) where: Base-Base interactions energy: -40.279 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.194 local terms energy: -70.253474 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -381.449677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.449677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.449677 (E_RNA) where: Base-Base interactions energy: -262.103 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.004 local terms energy: -119.343165 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -365.400079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.400079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.400079 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -104.964 Base-Backbone interact. energy: 0.682 local terms energy: -111.644811 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -387.752785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.752785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.752785 (E_RNA) where: Base-Base interactions energy: -268.311 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.229 local terms energy: -119.212803 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -32.636 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -348.966968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.966968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.966968 (E_RNA) where: Base-Base interactions energy: -245.989 where: short stacking energy: -84.857 Base-Backbone interact. energy: 0.306 local terms energy: -103.284529 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -12.553 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: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -337.255414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.255414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.255414 (E_RNA) where: Base-Base interactions energy: -222.776 where: short stacking energy: -100.179 Base-Backbone interact. energy: -0.137 local terms energy: -114.341872 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -14.268 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: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -338.107262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.107262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.107262 (E_RNA) where: Base-Base interactions energy: -231.141 where: short stacking energy: -106.072 Base-Backbone interact. energy: -0.388 local terms energy: -106.578232 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -15.139 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: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -313.400818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.400818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.400818 (E_RNA) where: Base-Base interactions energy: -205.654 where: short stacking energy: -94.726 Base-Backbone interact. energy: -1.101 local terms energy: -106.646102 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.239 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -131.242356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.242356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.242356 (E_RNA) where: Base-Base interactions energy: -50.532 where: short stacking energy: -47.317 Base-Backbone interact. energy: -0.275 local terms energy: -80.435807 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -178.686896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.686896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.686896 (E_RNA) where: Base-Base interactions energy: -107.834 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.281 local terms energy: -70.572012 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -11.237 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -112.678581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.678581 (E_RNA) where: Base-Base interactions energy: -46.864 where: short stacking energy: -45.753 Base-Backbone interact. energy: 1.229 local terms energy: -67.043727 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -379.195123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.195123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.195123 (E_RNA) where: Base-Base interactions energy: -257.456 where: short stacking energy: -106.085 Base-Backbone interact. energy: -0.903 local terms energy: -120.836421 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -19.985 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: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -357.754753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.754753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.754753 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.026 local terms energy: -114.318348 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -381.603780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.603780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.603780 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -108.258 Base-Backbone interact. energy: -0.352 local terms energy: -122.984690 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -358.415895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.415895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.415895 (E_RNA) where: Base-Base interactions energy: -261.986 where: short stacking energy: -102.365 Base-Backbone interact. energy: -0.795 local terms energy: -95.634708 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -13.219 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -332.544351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.544351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.544351 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -92.057 Base-Backbone interact. energy: -1.348 local terms energy: -106.734729 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -319.769876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.769876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.769876 (E_RNA) where: Base-Base interactions energy: -220.067 where: short stacking energy: -96.070 Base-Backbone interact. energy: 0.859 local terms energy: -100.562068 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -313.598337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.598337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.598337 (E_RNA) where: Base-Base interactions energy: -214.822 where: short stacking energy: -87.405 Base-Backbone interact. energy: -0.100 local terms energy: -98.677030 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -128.245650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.245650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.245650 (E_RNA) where: Base-Base interactions energy: -49.848 where: short stacking energy: -39.421 Base-Backbone interact. energy: -0.115 local terms energy: -78.282331 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -177.182257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.182257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.182257 (E_RNA) where: Base-Base interactions energy: -97.286 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.197 local terms energy: -79.698599 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -105.602703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.602703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.602703 (E_RNA) where: Base-Base interactions energy: -38.378 where: short stacking energy: -38.378 Base-Backbone interact. energy: 0.392 local terms energy: -67.616546 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: 2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -377.492351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.492351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.492351 (E_RNA) where: Base-Base interactions energy: -260.437 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.344 local terms energy: -116.710834 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -386.786688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.786688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.786688 (E_RNA) where: Base-Base interactions energy: -262.482 where: short stacking energy: -108.779 Base-Backbone interact. energy: -0.996 local terms energy: -123.308796 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -29.967 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: 153 Temperature: 1.000000 Total energy: -359.175683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.175683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.175683 (E_RNA) where: Base-Base interactions energy: -248.297 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.789 local terms energy: -110.088856 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -347.094854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.094854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.094854 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -91.702 Base-Backbone interact. energy: -0.616 local terms energy: -111.338602 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -322.795433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.795433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.795433 (E_RNA) where: Base-Base interactions energy: -226.598 where: short stacking energy: -92.247 Base-Backbone interact. energy: -1.281 local terms energy: -94.916223 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -300.160344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.160344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.160344 (E_RNA) where: Base-Base interactions energy: -207.036 where: short stacking energy: -87.114 Base-Backbone interact. energy: 0.691 local terms energy: -93.815502 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -308.706352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.706352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706352 (E_RNA) where: Base-Base interactions energy: -205.554 where: short stacking energy: -89.488 Base-Backbone interact. energy: -1.524 local terms energy: -101.628603 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -166.455611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.455611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.455611 (E_RNA) where: Base-Base interactions energy: -104.826 where: short stacking energy: -57.682 Base-Backbone interact. energy: -0.550 local terms energy: -61.079526 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -123.785732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.785732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.785732 (E_RNA) where: Base-Base interactions energy: -52.255 where: short stacking energy: -34.319 Base-Backbone interact. energy: -0.267 local terms energy: -71.263805 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -3.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -111.000837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.000837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.000837 (E_RNA) where: Base-Base interactions energy: -35.963 where: short stacking energy: -29.722 Base-Backbone interact. energy: 0.243 local terms energy: -75.281758 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -403.830963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.830963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.830963 (E_RNA) where: Base-Base interactions energy: -276.712 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.089 local terms energy: -127.029816 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -36.704 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: 154 Temperature: 0.950000 Total energy: -377.637500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.637500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.637500 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -114.735 Base-Backbone interact. energy: -0.277 local terms energy: -117.746672 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -31.436 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -354.753483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.753483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.753483 (E_RNA) where: Base-Base interactions energy: -247.225 where: short stacking energy: -95.785 Base-Backbone interact. energy: 0.064 local terms energy: -107.592155 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -363.494019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.494019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.494019 (E_RNA) where: Base-Base interactions energy: -248.172 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.347 local terms energy: -114.975957 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -26.242 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: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -327.198475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.198475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.198475 (E_RNA) where: Base-Base interactions energy: -217.895 where: short stacking energy: -99.081 Base-Backbone interact. energy: -2.135 local terms energy: -107.168833 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -30.344 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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -315.814073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.814073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.814073 (E_RNA) where: Base-Base interactions energy: -213.349 where: short stacking energy: -99.257 Base-Backbone interact. energy: -0.431 local terms energy: -102.034328 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -20.743 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -317.664979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.664979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.664979 (E_RNA) where: Base-Base interactions energy: -218.048 where: short stacking energy: -88.252 Base-Backbone interact. energy: -0.636 local terms energy: -98.981418 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -131.435796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.435796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.435796 (E_RNA) where: Base-Base interactions energy: -48.045 where: short stacking energy: -48.045 Base-Backbone interact. energy: -0.298 local terms energy: -83.093055 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -6.431 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: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -129.465084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.465084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.465084 (E_RNA) where: Base-Base interactions energy: -56.552 where: short stacking energy: -42.927 Base-Backbone interact. energy: -0.577 local terms energy: -72.335935 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -111.579276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.579276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.579276 (E_RNA) where: Base-Base interactions energy: -40.487 where: short stacking energy: -34.163 Base-Backbone interact. energy: 0.198 local terms energy: -71.290052 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -396.234095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.234095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.234095 (E_RNA) where: Base-Base interactions energy: -278.854 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.075 local terms energy: -117.304835 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -373.158970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.158970 (E_RNA) where: Base-Base interactions energy: -254.879 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.245 local terms energy: -118.034952 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -12.610 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: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -342.978704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.978704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.978704 (E_RNA) where: Base-Base interactions energy: -236.341 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.252 local terms energy: -106.386237 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -368.298105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.298105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.298105 (E_RNA) where: Base-Base interactions energy: -258.405 where: short stacking energy: -107.924 Base-Backbone interact. energy: -1.501 local terms energy: -108.392646 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -32.203 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: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -335.621531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.621531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.621531 (E_RNA) where: Base-Base interactions energy: -226.748 where: short stacking energy: -103.606 Base-Backbone interact. energy: -0.165 local terms energy: -108.707746 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -319.411880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.411880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.411880 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -90.894 Base-Backbone interact. energy: -1.095 local terms energy: -97.811687 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.221 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: 155 Temperature: 1.200000 Total energy: -301.826882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.826882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.826882 (E_RNA) where: Base-Base interactions energy: -210.694 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.226 local terms energy: -90.907079 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -156.008208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.008208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.008208 (E_RNA) where: Base-Base interactions energy: -79.591 where: short stacking energy: -50.208 Base-Backbone interact. energy: -0.626 local terms energy: -75.791337 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -122.408171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.408171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.408171 (E_RNA) where: Base-Base interactions energy: -53.908 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.096 local terms energy: -68.405030 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -109.052895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.052895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.052895 (E_RNA) where: Base-Base interactions energy: -40.401 where: short stacking energy: -40.401 Base-Backbone interact. energy: -0.587 local terms energy: -68.065003 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -4.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -386.080086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.080086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.080086 (E_RNA) where: Base-Base interactions energy: -261.597 where: short stacking energy: -122.474 Base-Backbone interact. energy: 0.039 local terms energy: -124.521778 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -32.817 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -382.455861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.455861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.455861 (E_RNA) where: Base-Base interactions energy: -265.725 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.299 local terms energy: -116.431491 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -369.226059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.226059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.226059 (E_RNA) where: Base-Base interactions energy: -251.672 where: short stacking energy: -98.814 Base-Backbone interact. energy: -0.827 local terms energy: -116.726403 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -24.646 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -325.582563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.582563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.582563 (E_RNA) where: Base-Base interactions energy: -224.248 where: short stacking energy: -100.680 Base-Backbone interact. energy: -0.090 local terms energy: -101.244625 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -321.054043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.054043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.054043 (E_RNA) where: Base-Base interactions energy: -199.031 where: short stacking energy: -94.259 Base-Backbone interact. energy: 0.852 local terms energy: -122.874584 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -314.879311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.879311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.879311 (E_RNA) where: Base-Base interactions energy: -205.713 where: short stacking energy: -91.622 Base-Backbone interact. energy: -0.921 local terms energy: -108.245932 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -304.699415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.699415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.699415 (E_RNA) where: Base-Base interactions energy: -213.499 where: short stacking energy: -93.200 Base-Backbone interact. energy: -0.287 local terms energy: -90.913681 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -143.058102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.058102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.058102 (E_RNA) where: Base-Base interactions energy: -61.155 where: short stacking energy: -44.471 Base-Backbone interact. energy: -1.447 local terms energy: -80.456264 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -128.110458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.110458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.110458 (E_RNA) where: Base-Base interactions energy: -57.280 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.586 local terms energy: -70.244403 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -139.935240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.935240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.935240 (E_RNA) where: Base-Base interactions energy: -61.120 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.114 local terms energy: -78.701902 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -387.408048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.408048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.408048 (E_RNA) where: Base-Base interactions energy: -260.961 where: short stacking energy: -114.178 Base-Backbone interact. energy: -0.729 local terms energy: -125.718616 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -35.995 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: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -368.710604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.710604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.710604 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.385 local terms energy: -113.997823 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -382.125447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.125447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.125447 (E_RNA) where: Base-Base interactions energy: -258.447 where: short stacking energy: -106.504 Base-Backbone interact. energy: -0.062 local terms energy: -123.616155 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -32.745 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -346.712038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.712038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.712038 (E_RNA) where: Base-Base interactions energy: -226.321 where: short stacking energy: -101.334 Base-Backbone interact. energy: -0.082 local terms energy: -120.309248 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -327.481048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.481048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.481048 (E_RNA) where: Base-Base interactions energy: -216.829 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.459 local terms energy: -110.192284 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -320.316371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.316371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.316371 (E_RNA) where: Base-Base interactions energy: -217.000 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.181 local terms energy: -103.135893 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -311.049020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.049020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.049020 (E_RNA) where: Base-Base interactions energy: -215.909 where: short stacking energy: -101.492 Base-Backbone interact. energy: 0.900 local terms energy: -96.040361 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -144.601747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.601747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.601747 (E_RNA) where: Base-Base interactions energy: -76.458 where: short stacking energy: -54.525 Base-Backbone interact. energy: -0.265 local terms energy: -67.878258 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -127.455659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.455659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.455659 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -42.582 Base-Backbone interact. energy: -0.310 local terms energy: -80.059007 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -4.155 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -120.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.513430 (E_RNA) where: Base-Base interactions energy: -51.678 where: short stacking energy: -43.714 Base-Backbone interact. energy: -0.288 local terms energy: -68.547274 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -378.315721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.315721 (E_RNA) where: Base-Base interactions energy: -259.608 where: short stacking energy: -96.321 Base-Backbone interact. energy: -1.309 local terms energy: -117.399337 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -378.887870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.887870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.887870 (E_RNA) where: Base-Base interactions energy: -258.868 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.042 local terms energy: -119.977576 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -358.101505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.101505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.101505 (E_RNA) where: Base-Base interactions energy: -245.418 where: short stacking energy: -98.572 Base-Backbone interact. energy: -0.646 local terms energy: -112.038075 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -371.339248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.339248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.339248 (E_RNA) where: Base-Base interactions energy: -257.821 where: short stacking energy: -119.473 Base-Backbone interact. energy: 0.944 local terms energy: -114.462949 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -11.526 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -332.323205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.323205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.323205 (E_RNA) where: Base-Base interactions energy: -213.783 where: short stacking energy: -90.143 Base-Backbone interact. energy: -0.197 local terms energy: -118.342874 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -18.618 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: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -325.377383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.377383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.377383 (E_RNA) where: Base-Base interactions energy: -219.202 where: short stacking energy: -77.823 Base-Backbone interact. energy: -0.524 local terms energy: -105.651403 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -310.539097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.539097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.539097 (E_RNA) where: Base-Base interactions energy: -205.908 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.059 local terms energy: -104.572556 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -14.673 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -125.723806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.723806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.723806 (E_RNA) where: Base-Base interactions energy: -50.001 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.350 local terms energy: -75.372098 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -18.799 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -132.503697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.503697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.503697 (E_RNA) where: Base-Base interactions energy: -51.152 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.223 local terms energy: -81.128457 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -124.679925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.679925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.679925 (E_RNA) where: Base-Base interactions energy: -46.195 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.215 local terms energy: -78.269416 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -386.750079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.750079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.750079 (E_RNA) where: Base-Base interactions energy: -265.862 where: short stacking energy: -103.441 Base-Backbone interact. energy: -0.313 local terms energy: -120.574639 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.620 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -375.113101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.113101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.113101 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.868 local terms energy: -110.922161 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -363.710135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.710135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.710135 (E_RNA) where: Base-Base interactions energy: -252.065 where: short stacking energy: -100.827 Base-Backbone interact. energy: 1.380 local terms energy: -113.024312 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -368.881264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.881264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.881264 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.291 local terms energy: -104.700987 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -337.558080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.558080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.558080 (E_RNA) where: Base-Base interactions energy: -220.942 where: short stacking energy: -99.436 Base-Backbone interact. energy: 0.759 local terms energy: -117.374905 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -308.891675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.891675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.891675 (E_RNA) where: Base-Base interactions energy: -199.207 where: short stacking energy: -93.465 Base-Backbone interact. energy: -0.394 local terms energy: -109.291301 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -18.582 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -322.008596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.008596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.008596 (E_RNA) where: Base-Base interactions energy: -218.374 where: short stacking energy: -87.513 Base-Backbone interact. energy: -0.208 local terms energy: -103.426215 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -153.885436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.885436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.885436 (E_RNA) where: Base-Base interactions energy: -74.298 where: short stacking energy: -46.533 Base-Backbone interact. energy: -0.493 local terms energy: -79.094086 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -5.919 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: 159 Temperature: 1.300000 Total energy: -127.174787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.174787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.174787 (E_RNA) where: Base-Base interactions energy: -52.009 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.232 local terms energy: -74.934030 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -117.544914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.544914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.544914 (E_RNA) where: Base-Base interactions energy: -43.418 where: short stacking energy: -41.144 Base-Backbone interact. energy: 0.225 local terms energy: -74.352584 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -382.234636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.234636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.234636 (E_RNA) where: Base-Base interactions energy: -265.183 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.446 local terms energy: -116.606089 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.521 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -381.322545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.322545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.322545 (E_RNA) where: Base-Base interactions energy: -260.340 where: short stacking energy: -114.594 Base-Backbone interact. energy: 0.099 local terms energy: -121.080912 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -32.333 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -386.320170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.320170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.320170 (E_RNA) where: Base-Base interactions energy: -264.971 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.078 local terms energy: -121.271275 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -343.883204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.883204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.883204 (E_RNA) where: Base-Base interactions energy: -236.478 where: short stacking energy: -97.654 Base-Backbone interact. energy: -0.183 local terms energy: -107.222509 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -14.984 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: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -323.713767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.713767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.713767 (E_RNA) where: Base-Base interactions energy: -214.815 where: short stacking energy: -96.014 Base-Backbone interact. energy: -0.132 local terms energy: -108.767258 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -332.102814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.102814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.102814 (E_RNA) where: Base-Base interactions energy: -220.341 where: short stacking energy: -98.414 Base-Backbone interact. energy: -0.116 local terms energy: -111.645586 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -310.038429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.038429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.038429 (E_RNA) where: Base-Base interactions energy: -203.638 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.185 local terms energy: -106.214858 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -139.323341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.323341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.323341 (E_RNA) where: Base-Base interactions energy: -63.974 where: short stacking energy: -63.690 Base-Backbone interact. energy: 0.637 local terms energy: -75.986394 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -166.496175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.496175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.496175 (E_RNA) where: Base-Base interactions energy: -81.706 where: short stacking energy: -53.989 Base-Backbone interact. energy: 1.521 local terms energy: -86.311827 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -139.992644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.992644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.992644 (E_RNA) where: Base-Base interactions energy: -60.534 where: short stacking energy: -50.545 Base-Backbone interact. energy: 0.365 local terms energy: -79.822938 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -379.630059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.630059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.630059 (E_RNA) where: Base-Base interactions energy: -267.181 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.671 local terms energy: -111.778629 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -386.642950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.642950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.642950 (E_RNA) where: Base-Base interactions energy: -262.667 where: short stacking energy: -110.997 Base-Backbone interact. energy: -0.032 local terms energy: -123.944831 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -375.256594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.256594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256594 (E_RNA) where: Base-Base interactions energy: -256.310 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.589 local terms energy: -118.358220 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -349.841431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.841431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.841431 (E_RNA) where: Base-Base interactions energy: -244.225 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.363 local terms energy: -105.253222 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -15.340 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -312.958102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.958102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.958102 (E_RNA) where: Base-Base interactions energy: -208.708 where: short stacking energy: -90.738 Base-Backbone interact. energy: 1.580 local terms energy: -105.830385 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -25.439 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -323.265206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.265206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.265206 (E_RNA) where: Base-Base interactions energy: -214.853 where: short stacking energy: -92.982 Base-Backbone interact. energy: -0.002 local terms energy: -108.410330 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -310.882644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.882644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.882644 (E_RNA) where: Base-Base interactions energy: -215.193 where: short stacking energy: -98.549 Base-Backbone interact. energy: -0.129 local terms energy: -95.560704 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -154.127558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.127558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.127558 (E_RNA) where: Base-Base interactions energy: -80.347 where: short stacking energy: -47.503 Base-Backbone interact. energy: -0.197 local terms energy: -73.583621 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -10.518 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -144.387936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.387936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.387936 (E_RNA) where: Base-Base interactions energy: -64.640 where: short stacking energy: -44.536 Base-Backbone interact. energy: -0.747 local terms energy: -79.001069 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -129.263869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.263869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.263869 (E_RNA) where: Base-Base interactions energy: -54.897 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.440 local terms energy: -73.926826 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -392.124364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124364 (E_RNA) where: Base-Base interactions energy: -264.990 where: short stacking energy: -110.912 Base-Backbone interact. energy: 0.174 local terms energy: -127.307516 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -30.489 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -371.552930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.552930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.552930 (E_RNA) where: Base-Base interactions energy: -255.071 where: short stacking energy: -103.097 Base-Backbone interact. energy: -0.326 local terms energy: -116.155965 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -28.669 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -365.549440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.549440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.549440 (E_RNA) where: Base-Base interactions energy: -249.322 where: short stacking energy: -106.928 Base-Backbone interact. energy: -0.041 local terms energy: -116.186846 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -357.262870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.262870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.262870 (E_RNA) where: Base-Base interactions energy: -237.292 where: short stacking energy: -102.297 Base-Backbone interact. energy: -0.474 local terms energy: -119.496829 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -26.076 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: 162 Temperature: 1.100000 Total energy: -330.422833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.422833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.422833 (E_RNA) where: Base-Base interactions energy: -222.786 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.049 local terms energy: -107.587825 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -10.762 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: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -330.604436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.604436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.604436 (E_RNA) where: Base-Base interactions energy: -224.893 where: short stacking energy: -102.491 Base-Backbone interact. energy: -0.127 local terms energy: -105.584280 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -27.867 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -302.741212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.741212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.741212 (E_RNA) where: Base-Base interactions energy: -202.665 where: short stacking energy: -81.625 Base-Backbone interact. energy: -0.592 local terms energy: -99.484181 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -15.601 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -131.951610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.951610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.951610 (E_RNA) where: Base-Base interactions energy: -55.713 where: short stacking energy: -36.873 Base-Backbone interact. energy: -0.085 local terms energy: -76.153784 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -124.244084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.244084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.244084 (E_RNA) where: Base-Base interactions energy: -60.142 where: short stacking energy: -54.699 Base-Backbone interact. energy: 3.159 local terms energy: -67.261552 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -124.696163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.696163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.696163 (E_RNA) where: Base-Base interactions energy: -46.131 where: short stacking energy: -46.131 Base-Backbone interact. energy: 0.612 local terms energy: -79.177708 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -4.914 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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -385.810041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.810041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810041 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -115.003 Base-Backbone interact. energy: -0.297 local terms energy: -121.005218 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -35.108 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: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -379.735536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.735536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.735536 (E_RNA) where: Base-Base interactions energy: -259.595 where: short stacking energy: -113.047 Base-Backbone interact. energy: 0.050 local terms energy: -120.189805 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -21.510 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -367.883682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.883682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.883682 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.574 local terms energy: -102.905717 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -25.733 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -360.862663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.862663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.862663 (E_RNA) where: Base-Base interactions energy: -250.446 where: short stacking energy: -99.193 Base-Backbone interact. energy: -2.106 local terms energy: -108.310175 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -27.405 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -341.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.792272 (E_RNA) where: Base-Base interactions energy: -224.830 where: short stacking energy: -102.799 Base-Backbone interact. energy: -0.874 local terms energy: -116.088053 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -313.086981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.086981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.086981 (E_RNA) where: Base-Base interactions energy: -211.789 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.547 local terms energy: -100.751532 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -295.702199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.702199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.702199 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -84.430 Base-Backbone interact. energy: -0.149 local terms energy: -98.822840 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -139.904877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.904877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.904877 (E_RNA) where: Base-Base interactions energy: -51.522 where: short stacking energy: -47.793 Base-Backbone interact. energy: -0.363 local terms energy: -88.020152 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -7.732 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -124.148642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.148642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.148642 (E_RNA) where: Base-Base interactions energy: -52.034 where: short stacking energy: -43.334 Base-Backbone interact. energy: 0.971 local terms energy: -73.085569 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -128.347529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.347529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.347529 (E_RNA) where: Base-Base interactions energy: -46.663 where: short stacking energy: -46.663 Base-Backbone interact. energy: -0.073 local terms energy: -81.612083 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -391.042200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.042200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.042200 (E_RNA) where: Base-Base interactions energy: -263.971 where: short stacking energy: -116.072 Base-Backbone interact. energy: 0.179 local terms energy: -127.250267 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -385.012784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.012784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.012784 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -119.625 Base-Backbone interact. energy: -0.106 local terms energy: -122.768152 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -366.733583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.733583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.733583 (E_RNA) where: Base-Base interactions energy: -249.765 where: short stacking energy: -97.862 Base-Backbone interact. energy: -0.708 local terms energy: -116.261040 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -349.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.347141 (E_RNA) where: Base-Base interactions energy: -229.269 where: short stacking energy: -101.283 Base-Backbone interact. energy: -1.272 local terms energy: -118.806771 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -30.281 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -329.142435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.142435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.142435 (E_RNA) where: Base-Base interactions energy: -213.137 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.085 local terms energy: -115.920568 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -16.872 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -297.559643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.559643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.559643 (E_RNA) where: Base-Base interactions energy: -194.694 where: short stacking energy: -86.209 Base-Backbone interact. energy: -0.173 local terms energy: -102.692617 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -313.292986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.292986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.292986 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -88.224 Base-Backbone interact. energy: -0.454 local terms energy: -108.303238 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -133.675321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.675321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.675321 (E_RNA) where: Base-Base interactions energy: -45.547 where: short stacking energy: -35.151 Base-Backbone interact. energy: -0.357 local terms energy: -87.771619 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -17.758 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -164.606748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.606748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.606748 (E_RNA) where: Base-Base interactions energy: -73.131 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.634 local terms energy: -90.841764 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -121.856194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.856194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.856194 (E_RNA) where: Base-Base interactions energy: -47.644 where: short stacking energy: -39.918 Base-Backbone interact. energy: 1.827 local terms energy: -76.038841 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -383.759149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.759149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.759149 (E_RNA) where: Base-Base interactions energy: -265.122 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.792 local terms energy: -117.844971 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -31.800 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -367.737206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.737206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737206 (E_RNA) where: Base-Base interactions energy: -248.579 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.829 local terms energy: -118.328901 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -13.233 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -385.682023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.682023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.682023 (E_RNA) where: Base-Base interactions energy: -269.062 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.410 local terms energy: -116.210249 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -337.067930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.067930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.067930 (E_RNA) where: Base-Base interactions energy: -231.398 where: short stacking energy: -100.980 Base-Backbone interact. energy: 0.139 local terms energy: -105.808859 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -14.264 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: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -342.960951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.960951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.960951 (E_RNA) where: Base-Base interactions energy: -222.752 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.780 local terms energy: -119.428294 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -316.584213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.584213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.584213 (E_RNA) where: Base-Base interactions energy: -215.657 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.393 local terms energy: -100.534182 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -287.010375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.010375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.010375 (E_RNA) where: Base-Base interactions energy: -174.781 where: short stacking energy: -93.843 Base-Backbone interact. energy: -0.062 local terms energy: -112.167079 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.712 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: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -160.617988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.617988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.617988 (E_RNA) where: Base-Base interactions energy: -86.338 where: short stacking energy: -52.133 Base-Backbone interact. energy: -0.153 local terms energy: -74.126533 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -129.799005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.799005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.799005 (E_RNA) where: Base-Base interactions energy: -48.515 where: short stacking energy: -47.925 Base-Backbone interact. energy: -0.424 local terms energy: -80.860024 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -120.909246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.909246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.909246 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -44.473 Base-Backbone interact. energy: 0.446 local terms energy: -76.882366 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -385.488576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.488576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.488576 (E_RNA) where: Base-Base interactions energy: -264.898 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.384 local terms energy: -120.206455 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -375.252073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.252073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.252073 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.804 local terms energy: -126.009703 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -381.832085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.832085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.832085 (E_RNA) where: Base-Base interactions energy: -266.405 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.682 local terms energy: -114.745022 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -335.255382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.255382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.255382 (E_RNA) where: Base-Base interactions energy: -226.893 where: short stacking energy: -105.964 Base-Backbone interact. energy: -0.325 local terms energy: -108.037604 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -349.090807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.090807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.090807 (E_RNA) where: Base-Base interactions energy: -230.344 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.025 local terms energy: -118.721397 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -31.069 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -319.049424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.049424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.049424 (E_RNA) where: Base-Base interactions energy: -205.071 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.372 local terms energy: -113.606909 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -281.646110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.646110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.646110 (E_RNA) where: Base-Base interactions energy: -178.428 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.073 local terms energy: -103.145141 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -14.559 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -172.677432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.677432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.677432 (E_RNA) where: Base-Base interactions energy: -91.057 where: short stacking energy: -64.702 Base-Backbone interact. energy: -0.193 local terms energy: -81.427672 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -144.623403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.623403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.623403 (E_RNA) where: Base-Base interactions energy: -71.979 where: short stacking energy: -30.210 Base-Backbone interact. energy: -0.259 local terms energy: -72.385505 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -110.212659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.212659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.212659 (E_RNA) where: Base-Base interactions energy: -37.033 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.988 local terms energy: -72.192045 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -389.022034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.022034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.022034 (E_RNA) where: Base-Base interactions energy: -274.867 where: short stacking energy: -104.294 Base-Backbone interact. energy: -0.741 local terms energy: -113.413981 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -26.958 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -390.359033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.359033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.359033 (E_RNA) where: Base-Base interactions energy: -274.630 where: short stacking energy: -106.415 Base-Backbone interact. energy: 0.322 local terms energy: -116.050904 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -373.409589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.409589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409589 (E_RNA) where: Base-Base interactions energy: -251.669 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.254 local terms energy: -121.485989 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -30.814 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -350.701121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.701121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.701121 (E_RNA) where: Base-Base interactions energy: -229.904 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.306 local terms energy: -120.490789 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -331.821101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.821101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.821101 (E_RNA) where: Base-Base interactions energy: -220.428 where: short stacking energy: -102.111 Base-Backbone interact. energy: -0.326 local terms energy: -111.066192 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -31.514 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -334.968939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.968939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.968939 (E_RNA) where: Base-Base interactions energy: -234.867 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.264 local terms energy: -99.838337 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -29.359 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: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -273.203808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.203808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.203808 (E_RNA) where: Base-Base interactions energy: -165.762 where: short stacking energy: -77.652 Base-Backbone interact. energy: -0.457 local terms energy: -106.984467 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -129.733083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.733083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.733083 (E_RNA) where: Base-Base interactions energy: -56.089 where: short stacking energy: -40.861 Base-Backbone interact. energy: 0.791 local terms energy: -74.434973 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -133.210518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.210518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.210518 (E_RNA) where: Base-Base interactions energy: -59.078 where: short stacking energy: -57.846 Base-Backbone interact. energy: 0.968 local terms energy: -75.100669 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -9.042 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -134.914614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.914614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.914614 (E_RNA) where: Base-Base interactions energy: -64.067 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.235 local terms energy: -70.612369 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: 0.378 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -396.955859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.955859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.955859 (E_RNA) where: Base-Base interactions energy: -274.385 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.467 local terms energy: -122.103576 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -375.726507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.726507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.726507 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -105.112 Base-Backbone interact. energy: -0.454 local terms energy: -105.454579 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -17.239 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: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -373.132389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.132389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.132389 (E_RNA) where: Base-Base interactions energy: -257.052 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.096 local terms energy: -115.984313 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -351.330470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.330470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.330470 (E_RNA) where: Base-Base interactions energy: -226.989 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.108 local terms energy: -124.233740 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -346.557619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.557619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.557619 (E_RNA) where: Base-Base interactions energy: -234.630 where: short stacking energy: -100.750 Base-Backbone interact. energy: -0.684 local terms energy: -111.243484 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -327.173551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.173551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.173551 (E_RNA) where: Base-Base interactions energy: -231.372 where: short stacking energy: -81.521 Base-Backbone interact. energy: -1.070 local terms energy: -94.731733 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -18.231 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: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -252.831755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.831755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.831755 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -71.836 Base-Backbone interact. energy: -0.877 local terms energy: -90.277624 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -9.254 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: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -139.281592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.281592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.281592 (E_RNA) where: Base-Base interactions energy: -63.585 where: short stacking energy: -63.107 Base-Backbone interact. energy: 0.349 local terms energy: -76.045047 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -10.491 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: 168 Temperature: 1.300000 Total energy: -131.690147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.690147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.690147 (E_RNA) where: Base-Base interactions energy: -61.355 where: short stacking energy: -42.945 Base-Backbone interact. energy: -0.708 local terms energy: -69.627349 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -5.323 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -116.384612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.384612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.384612 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -34.649 Base-Backbone interact. energy: -0.100 local terms energy: -75.038629 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -396.221061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.221061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.221061 (E_RNA) where: Base-Base interactions energy: -279.090 where: short stacking energy: -111.212 Base-Backbone interact. energy: 0.208 local terms energy: -117.339128 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -29.937 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: 169 Temperature: 0.950000 Total energy: -368.927707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.927707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.927707 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.526 local terms energy: -110.649077 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -17.609 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -364.519001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.519001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.519001 (E_RNA) where: Base-Base interactions energy: -247.368 where: short stacking energy: -104.530 Base-Backbone interact. energy: -0.456 local terms energy: -116.695700 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -14.842 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: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -350.082202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.082202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.082202 (E_RNA) where: Base-Base interactions energy: -235.493 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.574 local terms energy: -114.015031 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -28.193 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: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -341.362376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.362376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.362376 (E_RNA) where: Base-Base interactions energy: -225.619 where: short stacking energy: -99.969 Base-Backbone interact. energy: 0.156 local terms energy: -115.898998 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -17.624 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -323.004079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.004079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.004079 (E_RNA) where: Base-Base interactions energy: -222.240 where: short stacking energy: -88.654 Base-Backbone interact. energy: 0.396 local terms energy: -101.160329 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -23.199 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -257.826532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.826532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.826532 (E_RNA) where: Base-Base interactions energy: -169.204 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.764 local terms energy: -87.858346 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -141.094858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.094858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.094858 (E_RNA) where: Base-Base interactions energy: -59.471 where: short stacking energy: -49.027 Base-Backbone interact. energy: 0.408 local terms energy: -82.032434 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -126.170612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.170612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.170612 (E_RNA) where: Base-Base interactions energy: -52.690 where: short stacking energy: -50.901 Base-Backbone interact. energy: -0.174 local terms energy: -73.307260 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -121.816814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.816814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.816814 (E_RNA) where: Base-Base interactions energy: -45.018 where: short stacking energy: -42.875 Base-Backbone interact. energy: 0.272 local terms energy: -77.071412 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -378.032204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.032204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.032204 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -97.169 Base-Backbone interact. energy: -1.339 local terms energy: -117.418522 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.775 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -383.795967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.795967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.795967 (E_RNA) where: Base-Base interactions energy: -265.810 where: short stacking energy: -108.601 Base-Backbone interact. energy: -0.505 local terms energy: -117.480339 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -356.107953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.107953 (E_RNA) where: Base-Base interactions energy: -251.237 where: short stacking energy: -94.897 Base-Backbone interact. energy: -0.885 local terms energy: -103.986696 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -347.060318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.060318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.060318 (E_RNA) where: Base-Base interactions energy: -229.208 where: short stacking energy: -103.051 Base-Backbone interact. energy: -0.528 local terms energy: -117.323604 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -14.442 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -348.613652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.613652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.613652 (E_RNA) where: Base-Base interactions energy: -235.502 where: short stacking energy: -111.387 Base-Backbone interact. energy: -0.487 local terms energy: -112.624412 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -329.303096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.303096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.303096 (E_RNA) where: Base-Base interactions energy: -219.376 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.005 local terms energy: -109.922290 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -285.215532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.215532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.215532 (E_RNA) where: Base-Base interactions energy: -180.169 where: short stacking energy: -89.458 Base-Backbone interact. energy: -0.425 local terms energy: -104.621510 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -172.181572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.181572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.181572 (E_RNA) where: Base-Base interactions energy: -90.250 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.563 local terms energy: -81.369137 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -135.666796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.666796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.666796 (E_RNA) where: Base-Base interactions energy: -54.772 where: short stacking energy: -54.772 Base-Backbone interact. energy: -0.189 local terms energy: -80.705395 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -128.797831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.797831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.797831 (E_RNA) where: Base-Base interactions energy: -60.713 where: short stacking energy: -36.157 Base-Backbone interact. energy: 0.442 local terms energy: -68.526870 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: 2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -381.315314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.315314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.315314 (E_RNA) where: Base-Base interactions energy: -267.513 where: short stacking energy: -113.957 Base-Backbone interact. energy: -0.094 local terms energy: -113.707689 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -31.269 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -379.223392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.223392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.223392 (E_RNA) where: Base-Base interactions energy: -268.042 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.549 local terms energy: -110.632600 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.423 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: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -347.371609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.371609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.371609 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.318 local terms energy: -99.978198 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -21.364 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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -358.864300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.864300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.864300 (E_RNA) where: Base-Base interactions energy: -246.051 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.129 local terms energy: -112.684757 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -330.050144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.050144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.050144 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -108.681 Base-Backbone interact. energy: 0.110 local terms energy: -107.426121 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -31.191 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -318.869470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.869470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.869470 (E_RNA) where: Base-Base interactions energy: -216.297 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.368 local terms energy: -102.204396 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -312.921655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.921655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.921655 (E_RNA) where: Base-Base interactions energy: -215.274 where: short stacking energy: -97.393 Base-Backbone interact. energy: -0.376 local terms energy: -97.271678 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -22.796 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: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -129.422496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.422496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.422496 (E_RNA) where: Base-Base interactions energy: -56.083 where: short stacking energy: -47.233 Base-Backbone interact. energy: 0.881 local terms energy: -74.220224 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -156.179903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.179903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.179903 (E_RNA) where: Base-Base interactions energy: -81.888 where: short stacking energy: -50.442 Base-Backbone interact. energy: -0.002 local terms energy: -74.289754 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -118.532010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.532010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.532010 (E_RNA) where: Base-Base interactions energy: -46.727 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.593 local terms energy: -71.211643 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -391.590446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.590446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.590446 (E_RNA) where: Base-Base interactions energy: -270.341 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.622 local terms energy: -120.627381 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -30.861 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -380.781757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.781757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.781757 (E_RNA) where: Base-Base interactions energy: -264.628 where: short stacking energy: -108.719 Base-Backbone interact. energy: -0.547 local terms energy: -115.607271 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -362.343542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.343542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.343542 (E_RNA) where: Base-Base interactions energy: -254.394 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.357 local terms energy: -107.592584 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.499 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -341.544832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.544832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.544832 (E_RNA) where: Base-Base interactions energy: -235.466 where: short stacking energy: -97.686 Base-Backbone interact. energy: -0.377 local terms energy: -105.701688 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -24.798 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -336.824323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.824323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.824323 (E_RNA) where: Base-Base interactions energy: -224.739 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.184 local terms energy: -111.900863 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -26.268 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: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -314.276877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.276877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.276877 (E_RNA) where: Base-Base interactions energy: -209.455 where: short stacking energy: -94.271 Base-Backbone interact. energy: 2.205 local terms energy: -107.026972 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -309.266563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.266563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.266563 (E_RNA) where: Base-Base interactions energy: -213.833 where: short stacking energy: -91.207 Base-Backbone interact. energy: -0.107 local terms energy: -95.326426 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.145 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -175.454521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.454521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.454521 (E_RNA) where: Base-Base interactions energy: -103.160 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.281 local terms energy: -72.014235 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -11.559 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -154.641007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.641007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.641007 (E_RNA) where: Base-Base interactions energy: -87.364 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.438 local terms energy: -66.839419 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -108.416406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.416406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.416406 (E_RNA) where: Base-Base interactions energy: -46.488 where: short stacking energy: -39.664 Base-Backbone interact. energy: -0.099 local terms energy: -61.829498 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -9.730 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: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -389.248710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.248710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.248710 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.252 local terms energy: -127.485864 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -377.922665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.922665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.922665 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -103.758 Base-Backbone interact. energy: -0.294 local terms energy: -122.210647 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -367.189768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.189768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.189768 (E_RNA) where: Base-Base interactions energy: -250.321 where: short stacking energy: -105.248 Base-Backbone interact. energy: -0.373 local terms energy: -116.496099 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -339.845832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.845832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.845832 (E_RNA) where: Base-Base interactions energy: -226.964 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.161 local terms energy: -112.720898 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -14.811 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -325.841095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.841095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.841095 (E_RNA) where: Base-Base interactions energy: -220.022 where: short stacking energy: -98.089 Base-Backbone interact. energy: -0.161 local terms energy: -105.657604 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -319.965133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.965133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.965133 (E_RNA) where: Base-Base interactions energy: -204.377 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.952 local terms energy: -114.636153 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -306.691395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.691395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.691395 (E_RNA) where: Base-Base interactions energy: -211.364 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.277 local terms energy: -95.050640 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -172.697690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.697690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.697690 (E_RNA) where: Base-Base interactions energy: -96.149 where: short stacking energy: -58.928 Base-Backbone interact. energy: -0.683 local terms energy: -75.865886 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -12.391 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: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -114.069928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.069928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.069928 (E_RNA) where: Base-Base interactions energy: -48.508 where: short stacking energy: -48.364 Base-Backbone interact. energy: -0.239 local terms energy: -65.322401 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -117.892100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.892100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.892100 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -36.682 Base-Backbone interact. energy: 1.055 local terms energy: -77.817926 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -15.224 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: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -385.222563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.222563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.222563 (E_RNA) where: Base-Base interactions energy: -266.091 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.326 local terms energy: -118.805574 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -31.069 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: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -389.772172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.772172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772172 (E_RNA) where: Base-Base interactions energy: -259.611 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.244 local terms energy: -129.917171 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -369.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.491031 (E_RNA) where: Base-Base interactions energy: -250.295 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.811 local terms energy: -118.385718 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -30.484 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: 174 Temperature: 1.050000 Total energy: -346.367841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.367841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367841 (E_RNA) where: Base-Base interactions energy: -231.122 where: short stacking energy: -102.896 Base-Backbone interact. energy: 0.303 local terms energy: -115.548479 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -329.576907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.576907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.576907 (E_RNA) where: Base-Base interactions energy: -221.068 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.447 local terms energy: -108.061821 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -322.941663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.941663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.941663 (E_RNA) where: Base-Base interactions energy: -224.119 where: short stacking energy: -90.852 Base-Backbone interact. energy: -0.629 local terms energy: -98.193477 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -313.171710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.171710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.171710 (E_RNA) where: Base-Base interactions energy: -209.079 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.554 local terms energy: -103.538671 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -13.449 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -148.311914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.311914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.311914 (E_RNA) where: Base-Base interactions energy: -65.984 where: short stacking energy: -53.427 Base-Backbone interact. energy: -0.208 local terms energy: -82.120493 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -131.505333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.505333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.505333 (E_RNA) where: Base-Base interactions energy: -57.578 where: short stacking energy: -57.578 Base-Backbone interact. energy: 1.845 local terms energy: -75.771887 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -109.541997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.541997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.541997 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -35.583 Base-Backbone interact. energy: -0.205 local terms energy: -67.635885 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -387.601680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.601680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.601680 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -106.149 Base-Backbone interact. energy: -0.355 local terms energy: -123.689918 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -384.194178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.194178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.194178 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -107.379 Base-Backbone interact. energy: -0.552 local terms energy: -117.462142 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -375.664046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.664046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.664046 (E_RNA) where: Base-Base interactions energy: -261.772 where: short stacking energy: -114.211 Base-Backbone interact. energy: -0.081 local terms energy: -113.811138 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -32.900 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -340.207474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.207474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.207474 (E_RNA) where: Base-Base interactions energy: -224.199 where: short stacking energy: -101.777 Base-Backbone interact. energy: -0.211 local terms energy: -115.797456 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -324.275626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.275626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.275626 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -97.001 Base-Backbone interact. energy: -0.032 local terms energy: -107.220719 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -319.249565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.249565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.249565 (E_RNA) where: Base-Base interactions energy: -217.462 where: short stacking energy: -95.265 Base-Backbone interact. energy: 0.199 local terms energy: -101.987011 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -313.830595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.830595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.830595 (E_RNA) where: Base-Base interactions energy: -215.837 where: short stacking energy: -85.167 Base-Backbone interact. energy: -0.587 local terms energy: -97.406607 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -138.285409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.285409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.285409 (E_RNA) where: Base-Base interactions energy: -55.871 where: short stacking energy: -46.660 Base-Backbone interact. energy: 0.060 local terms energy: -82.473887 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -126.034054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.034054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.034054 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -43.419 Base-Backbone interact. energy: -0.227 local terms energy: -81.248040 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -132.405448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.405448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.405448 (E_RNA) where: Base-Base interactions energy: -61.438 where: short stacking energy: -44.326 Base-Backbone interact. energy: 3.674 local terms energy: -74.642030 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -379.265387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.265387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.265387 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.984 local terms energy: -124.278056 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -373.132485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.132485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.132485 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -99.758 Base-Backbone interact. energy: 3.465 local terms energy: -116.138190 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -362.729222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.729222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.729222 (E_RNA) where: Base-Base interactions energy: -244.643 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.222 local terms energy: -117.863677 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -335.424927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.424927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.424927 (E_RNA) where: Base-Base interactions energy: -221.753 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.120 local terms energy: -113.552382 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -27.962 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -329.377301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.377301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.377301 (E_RNA) where: Base-Base interactions energy: -225.259 where: short stacking energy: -97.826 Base-Backbone interact. energy: 3.193 local terms energy: -107.311806 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -17.531 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: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -316.957628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.957628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.957628 (E_RNA) where: Base-Base interactions energy: -216.874 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.182 local terms energy: -99.901078 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -302.912728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.912728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.912728 (E_RNA) where: Base-Base interactions energy: -199.870 where: short stacking energy: -88.456 Base-Backbone interact. energy: -0.866 local terms energy: -102.176592 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -140.310664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.310664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.310664 (E_RNA) where: Base-Base interactions energy: -63.622 where: short stacking energy: -51.228 Base-Backbone interact. energy: 0.115 local terms energy: -76.803916 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -117.739615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.739615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.739615 (E_RNA) where: Base-Base interactions energy: -48.632 where: short stacking energy: -44.478 Base-Backbone interact. energy: 0.330 local terms energy: -69.437141 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -2.435 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: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -116.810747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.810747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.810747 (E_RNA) where: Base-Base interactions energy: -40.026 where: short stacking energy: -37.919 Base-Backbone interact. energy: -0.578 local terms energy: -76.206844 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: 1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -385.815435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.815435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.815435 (E_RNA) where: Base-Base interactions energy: -267.334 where: short stacking energy: -105.333 Base-Backbone interact. energy: -0.677 local terms energy: -117.804330 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -17.436 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: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -374.606598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.606598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.606598 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.281 local terms energy: -113.225930 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -365.087430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.087430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.087430 (E_RNA) where: Base-Base interactions energy: -251.453 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.134 local terms energy: -113.500585 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -352.375987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.375987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.375987 (E_RNA) where: Base-Base interactions energy: -232.890 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.028 local terms energy: -119.457553 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -327.957034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.957034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.957034 (E_RNA) where: Base-Base interactions energy: -225.967 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.070 local terms energy: -101.919881 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -21.719 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: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -295.003255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.003255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.003255 (E_RNA) where: Base-Base interactions energy: -185.688 where: short stacking energy: -99.335 Base-Backbone interact. energy: 0.178 local terms energy: -109.492780 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -27.148 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -306.432169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.432169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.432169 (E_RNA) where: Base-Base interactions energy: -203.925 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.196 local terms energy: -102.311585 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -24.077 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -119.521258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.521258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.521258 (E_RNA) where: Base-Base interactions energy: -48.144 where: short stacking energy: -43.528 Base-Backbone interact. energy: -0.231 local terms energy: -71.146421 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -133.555899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.555899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.555899 (E_RNA) where: Base-Base interactions energy: -56.886 where: short stacking energy: -45.906 Base-Backbone interact. energy: 1.813 local terms energy: -78.482802 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -9.247 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -143.149136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.149136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.149136 (E_RNA) where: Base-Base interactions energy: -71.014 where: short stacking energy: -41.126 Base-Backbone interact. energy: 1.886 local terms energy: -74.021859 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -381.331801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331801 (E_RNA) where: Base-Base interactions energy: -257.843 where: short stacking energy: -111.244 Base-Backbone interact. energy: 1.608 local terms energy: -125.096767 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -33.489 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -378.766561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.766561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.766561 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.337 local terms energy: -111.360657 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -353.094008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.094008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.094008 (E_RNA) where: Base-Base interactions energy: -237.472 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.094 local terms energy: -115.528134 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -364.979476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.979476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.979476 (E_RNA) where: Base-Base interactions energy: -251.058 where: short stacking energy: -91.402 Base-Backbone interact. energy: -1.506 local terms energy: -112.416160 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -337.156756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.156756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.156756 (E_RNA) where: Base-Base interactions energy: -233.641 where: short stacking energy: -100.864 Base-Backbone interact. energy: 0.251 local terms energy: -103.766974 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -18.404 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -286.378399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.378399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.378399 (E_RNA) where: Base-Base interactions energy: -187.883 where: short stacking energy: -91.650 Base-Backbone interact. energy: 0.369 local terms energy: -98.864415 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -8.252 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -320.950698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.950698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.950698 (E_RNA) where: Base-Base interactions energy: -214.779 where: short stacking energy: -92.539 Base-Backbone interact. energy: -1.544 local terms energy: -104.627051 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -14.554 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -166.390965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.390965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.390965 (E_RNA) where: Base-Base interactions energy: -84.916 where: short stacking energy: -49.773 Base-Backbone interact. energy: -0.455 local terms energy: -81.019191 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -120.537177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.537177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.537177 (E_RNA) where: Base-Base interactions energy: -49.268 where: short stacking energy: -36.385 Base-Backbone interact. energy: -0.095 local terms energy: -71.174689 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -122.270803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.270803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.270803 (E_RNA) where: Base-Base interactions energy: -50.449 where: short stacking energy: -53.402 Base-Backbone interact. energy: -0.190 local terms energy: -71.631934 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -3.655 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -382.350224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.350224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.350224 (E_RNA) where: Base-Base interactions energy: -262.900 where: short stacking energy: -101.240 Base-Backbone interact. energy: -0.942 local terms energy: -118.508133 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -13.135 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -385.166689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.166689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.166689 (E_RNA) where: Base-Base interactions energy: -269.142 where: short stacking energy: -114.074 Base-Backbone interact. energy: -0.320 local terms energy: -115.703905 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -20.493 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: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -344.541832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.541832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.541832 (E_RNA) where: Base-Base interactions energy: -242.132 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.094 local terms energy: -102.315324 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -20.118 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -355.085342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.085342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.085342 (E_RNA) where: Base-Base interactions energy: -244.155 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.197 local terms energy: -110.733124 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -327.410666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.410666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.410666 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.227 local terms energy: -107.876213 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -19.697 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -317.731492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.731492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.731492 (E_RNA) where: Base-Base interactions energy: -207.876 where: short stacking energy: -99.626 Base-Backbone interact. energy: -0.178 local terms energy: -109.677417 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -263.978441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.978441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.978441 (E_RNA) where: Base-Base interactions energy: -168.632 where: short stacking energy: -80.729 Base-Backbone interact. energy: -0.108 local terms energy: -95.239099 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -149.712093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.712093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.712093 (E_RNA) where: Base-Base interactions energy: -56.204 where: short stacking energy: -48.705 Base-Backbone interact. energy: -0.669 local terms energy: -92.838835 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -186.818189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.818189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.818189 (E_RNA) where: Base-Base interactions energy: -117.374 where: short stacking energy: -55.964 Base-Backbone interact. energy: -0.376 local terms energy: -69.067895 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -120.947117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.947117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.947117 (E_RNA) where: Base-Base interactions energy: -52.191 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.457 local terms energy: -68.299889 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -396.656971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.656971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.656971 (E_RNA) where: Base-Base interactions energy: -277.860 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.293 local terms energy: -118.504633 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -29.499 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: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -376.428848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.428848 (E_RNA) where: Base-Base interactions energy: -254.274 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.066 local terms energy: -122.088953 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -28.738 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -356.660883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.660883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.660883 (E_RNA) where: Base-Base interactions energy: -248.856 where: short stacking energy: -93.602 Base-Backbone interact. energy: -0.311 local terms energy: -107.493816 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -331.141988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.141988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.141988 (E_RNA) where: Base-Base interactions energy: -226.895 where: short stacking energy: -100.756 Base-Backbone interact. energy: -0.178 local terms energy: -104.068479 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -342.429515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.429515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.429515 (E_RNA) where: Base-Base interactions energy: -224.254 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.068 local terms energy: -118.107083 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -308.616886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.616886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.616886 (E_RNA) where: Base-Base interactions energy: -210.372 where: short stacking energy: -92.902 Base-Backbone interact. energy: -0.501 local terms energy: -97.743232 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -275.266027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.266027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.266027 (E_RNA) where: Base-Base interactions energy: -179.439 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.258 local terms energy: -95.568423 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -20.068 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: 180 Temperature: 1.250000 Total energy: -125.562291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.562291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.562291 (E_RNA) where: Base-Base interactions energy: -49.485 where: short stacking energy: -44.534 Base-Backbone interact. energy: -0.304 local terms energy: -75.773355 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -4.875 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -217.930285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.930285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.930285 (E_RNA) where: Base-Base interactions energy: -139.304 where: short stacking energy: -66.921 Base-Backbone interact. energy: -0.402 local terms energy: -78.224404 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -119.171098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.171098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.171098 (E_RNA) where: Base-Base interactions energy: -37.597 where: short stacking energy: -30.086 Base-Backbone interact. energy: -0.172 local terms energy: -81.401809 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -394.834406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.834406 (E_RNA) where: Base-Base interactions energy: -279.923 where: short stacking energy: -120.514 Base-Backbone interact. energy: -1.011 local terms energy: -113.900694 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -22.409 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -378.614531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.614531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.614531 (E_RNA) where: Base-Base interactions energy: -256.465 where: short stacking energy: -102.154 Base-Backbone interact. energy: -0.853 local terms energy: -121.296774 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -25.452 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -373.395052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.395052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.395052 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.796 local terms energy: -114.372796 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -30.893 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -345.319056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.319056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.319056 (E_RNA) where: Base-Base interactions energy: -238.653 where: short stacking energy: -105.308 Base-Backbone interact. energy: -0.404 local terms energy: -106.262246 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -321.352253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.352253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.352253 (E_RNA) where: Base-Base interactions energy: -223.935 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.505 local terms energy: -96.911966 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -14.893 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -297.539503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.539503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.539503 (E_RNA) where: Base-Base interactions energy: -189.808 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.678 local terms energy: -107.053253 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -299.792076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.792076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.792076 (E_RNA) where: Base-Base interactions energy: -196.253 where: short stacking energy: -95.602 Base-Backbone interact. energy: -0.122 local terms energy: -103.417066 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -215.393498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.393498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.393498 (E_RNA) where: Base-Base interactions energy: -127.251 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.138 local terms energy: -88.004733 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -121.502493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.502493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.502493 (E_RNA) where: Base-Base interactions energy: -43.262 where: short stacking energy: -22.897 Base-Backbone interact. energy: -0.359 local terms energy: -77.881471 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -5.531 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -118.376148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.376148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.376148 (E_RNA) where: Base-Base interactions energy: -48.966 where: short stacking energy: -41.046 Base-Backbone interact. energy: -0.742 local terms energy: -68.668986 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: 3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -386.771562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.771562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.771562 (E_RNA) where: Base-Base interactions energy: -273.990 where: short stacking energy: -110.943 Base-Backbone interact. energy: -0.346 local terms energy: -112.435807 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -370.070143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.070143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.070143 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.962 local terms energy: -108.292226 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -26.770 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -365.333358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.333358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.333358 (E_RNA) where: Base-Base interactions energy: -255.808 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.403 local terms energy: -109.122064 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -348.781670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.781670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.781670 (E_RNA) where: Base-Base interactions energy: -240.036 where: short stacking energy: -114.769 Base-Backbone interact. energy: -0.067 local terms energy: -108.678429 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -30.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -334.101337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.101337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.101337 (E_RNA) where: Base-Base interactions energy: -233.208 where: short stacking energy: -95.599 Base-Backbone interact. energy: 0.970 local terms energy: -101.863549 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -24.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -303.207836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.207836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207836 (E_RNA) where: Base-Base interactions energy: -191.996 where: short stacking energy: -101.636 Base-Backbone interact. energy: -0.701 local terms energy: -110.510579 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -19.377 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: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -308.920630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.920630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.920630 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -95.361 Base-Backbone interact. energy: -0.057 local terms energy: -94.551414 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -256.857942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.857942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.857942 (E_RNA) where: Base-Base interactions energy: -161.804 where: short stacking energy: -81.553 Base-Backbone interact. energy: -0.566 local terms energy: -94.488222 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -15.025 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -163.752740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.752740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.752740 (E_RNA) where: Base-Base interactions energy: -87.367 where: short stacking energy: -57.225 Base-Backbone interact. energy: -0.216 local terms energy: -76.170285 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -12.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -131.299782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.299782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.299782 (E_RNA) where: Base-Base interactions energy: -53.481 where: short stacking energy: -39.770 Base-Backbone interact. energy: -0.232 local terms energy: -77.586420 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -395.198749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.198749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198749 (E_RNA) where: Base-Base interactions energy: -277.494 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.566 local terms energy: -117.138518 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -28.325 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -371.615850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.615850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.615850 (E_RNA) where: Base-Base interactions energy: -251.122 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.222 local terms energy: -120.272299 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -363.920506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.920506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.920506 (E_RNA) where: Base-Base interactions energy: -257.027 where: short stacking energy: -102.445 Base-Backbone interact. energy: -0.077 local terms energy: -106.816304 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -342.012218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.012218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.012218 (E_RNA) where: Base-Base interactions energy: -234.377 where: short stacking energy: -94.952 Base-Backbone interact. energy: -0.456 local terms energy: -107.179408 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.688 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -353.892205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.892205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.892205 (E_RNA) where: Base-Base interactions energy: -240.544 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.139 local terms energy: -113.208560 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -309.158937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.158937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.158937 (E_RNA) where: Base-Base interactions energy: -203.707 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.422 local terms energy: -105.029546 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -263.855480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.855480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.855480 (E_RNA) where: Base-Base interactions energy: -159.270 where: short stacking energy: -75.039 Base-Backbone interact. energy: 0.098 local terms energy: -104.683560 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -16.995 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -169.295344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.295344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.295344 (E_RNA) where: Base-Base interactions energy: -83.400 where: short stacking energy: -51.327 Base-Backbone interact. energy: -0.289 local terms energy: -85.605909 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -9.703 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -248.360221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.360221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.360221 (E_RNA) where: Base-Base interactions energy: -162.971 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.257 local terms energy: -85.132153 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -143.563358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.563358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.563358 (E_RNA) where: Base-Base interactions energy: -79.331 where: short stacking energy: -37.178 Base-Backbone interact. energy: -0.027 local terms energy: -64.205334 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -396.553181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.553181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.553181 (E_RNA) where: Base-Base interactions energy: -274.501 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.226 local terms energy: -121.826366 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -17.854 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: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -377.583718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.583718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.583718 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -113.503 Base-Backbone interact. energy: -0.220 local terms energy: -115.741951 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -372.293533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.293533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.293533 (E_RNA) where: Base-Base interactions energy: -258.042 where: short stacking energy: -104.904 Base-Backbone interact. energy: -0.011 local terms energy: -114.240443 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -331.233562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.233562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.233562 (E_RNA) where: Base-Base interactions energy: -219.226 where: short stacking energy: -101.339 Base-Backbone interact. energy: -0.204 local terms energy: -111.804069 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -27.032 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -328.495834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.495834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.495834 (E_RNA) where: Base-Base interactions energy: -217.225 where: short stacking energy: -105.347 Base-Backbone interact. energy: -0.270 local terms energy: -111.001035 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -30.097 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -321.721620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.721620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.721620 (E_RNA) where: Base-Base interactions energy: -219.460 where: short stacking energy: -101.406 Base-Backbone interact. energy: -1.365 local terms energy: -100.896779 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -278.810068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.810068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.810068 (E_RNA) where: Base-Base interactions energy: -179.970 where: short stacking energy: -91.389 Base-Backbone interact. energy: -0.042 local terms energy: -98.798180 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -151.034288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.034288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.034288 (E_RNA) where: Base-Base interactions energy: -71.501 where: short stacking energy: -46.262 Base-Backbone interact. energy: 1.596 local terms energy: -81.129813 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -12.705 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: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -244.788275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.788275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.788275 (E_RNA) where: Base-Base interactions energy: -160.764 where: short stacking energy: -80.479 Base-Backbone interact. energy: 0.241 local terms energy: -84.264826 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.890 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: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -114.621344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.621344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.621344 (E_RNA) where: Base-Base interactions energy: -29.683 where: short stacking energy: -26.465 Base-Backbone interact. energy: -0.454 local terms energy: -84.483569 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -392.745110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.745110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.745110 (E_RNA) where: Base-Base interactions energy: -269.160 where: short stacking energy: -111.891 Base-Backbone interact. energy: -0.692 local terms energy: -122.892548 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -372.749621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.749621 (E_RNA) where: Base-Base interactions energy: -260.262 where: short stacking energy: -103.961 Base-Backbone interact. energy: 0.947 local terms energy: -113.435176 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -356.929905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.929905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.929905 (E_RNA) where: Base-Base interactions energy: -245.918 where: short stacking energy: -92.121 Base-Backbone interact. energy: -0.082 local terms energy: -110.929836 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -349.091314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.091314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.091314 (E_RNA) where: Base-Base interactions energy: -236.049 where: short stacking energy: -115.397 Base-Backbone interact. energy: -0.873 local terms energy: -112.168887 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -31.342 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: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -322.659668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.659668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.659668 (E_RNA) where: Base-Base interactions energy: -210.987 where: short stacking energy: -87.439 Base-Backbone interact. energy: -0.449 local terms energy: -111.223241 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -316.480930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.480930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.480930 (E_RNA) where: Base-Base interactions energy: -211.658 where: short stacking energy: -94.086 Base-Backbone interact. energy: -0.048 local terms energy: -104.774404 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -24.328 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: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -281.239770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.239770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.239770 (E_RNA) where: Base-Base interactions energy: -184.266 where: short stacking energy: -81.433 Base-Backbone interact. energy: -0.702 local terms energy: -96.271559 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -292.060015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.060015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.060015 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.303 local terms energy: -91.818765 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -16.303 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: 185 Temperature: 1.300000 Total energy: -144.154065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.154065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.154065 (E_RNA) where: Base-Base interactions energy: -78.295 where: short stacking energy: -49.787 Base-Backbone interact. energy: -0.254 local terms energy: -65.604911 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -143.790154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.790154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.790154 (E_RNA) where: Base-Base interactions energy: -67.430 where: short stacking energy: -47.194 Base-Backbone interact. energy: -0.073 local terms energy: -76.287471 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -391.207580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.207580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.207580 (E_RNA) where: Base-Base interactions energy: -271.759 where: short stacking energy: -104.287 Base-Backbone interact. energy: -0.505 local terms energy: -118.943675 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -17.430 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -376.716071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716071 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -114.933 Base-Backbone interact. energy: -0.798 local terms energy: -104.806402 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -30.544 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -369.197438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.197438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.197438 (E_RNA) where: Base-Base interactions energy: -260.099 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.157 local terms energy: -108.941568 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -350.147047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.147047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.147047 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -106.083 Base-Backbone interact. energy: -0.108 local terms energy: -118.791372 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -35.708 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -338.240661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.240661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.240661 (E_RNA) where: Base-Base interactions energy: -223.423 where: short stacking energy: -98.369 Base-Backbone interact. energy: -0.790 local terms energy: -114.027302 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -30.448 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -299.795199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.795199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.795199 (E_RNA) where: Base-Base interactions energy: -195.560 where: short stacking energy: -80.740 Base-Backbone interact. energy: 2.494 local terms energy: -106.729227 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -289.483484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.483484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.483484 (E_RNA) where: Base-Base interactions energy: -200.146 where: short stacking energy: -87.883 Base-Backbone interact. energy: 0.868 local terms energy: -90.205700 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -286.633159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.633159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.633159 (E_RNA) where: Base-Base interactions energy: -203.553 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.641 local terms energy: -82.438910 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -128.763537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.763537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.763537 (E_RNA) where: Base-Base interactions energy: -50.865 where: short stacking energy: -50.865 Base-Backbone interact. energy: -0.132 local terms energy: -77.767073 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -133.973903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.973903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.973903 (E_RNA) where: Base-Base interactions energy: -61.813 where: short stacking energy: -40.691 Base-Backbone interact. energy: -1.128 local terms energy: -71.032292 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -396.981193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.981193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.981193 (E_RNA) where: Base-Base interactions energy: -265.934 where: short stacking energy: -106.121 Base-Backbone interact. energy: -0.137 local terms energy: -130.910315 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -31.598 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -363.030699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.030699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.030699 (E_RNA) where: Base-Base interactions energy: -257.821 where: short stacking energy: -97.720 Base-Backbone interact. energy: 1.473 local terms energy: -106.682406 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.941 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: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -379.930895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.930895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.930895 (E_RNA) where: Base-Base interactions energy: -259.534 where: short stacking energy: -104.475 Base-Backbone interact. energy: -0.007 local terms energy: -120.389640 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -31.721 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -335.981017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.981017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.981017 (E_RNA) where: Base-Base interactions energy: -226.939 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.263 local terms energy: -108.779400 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -354.064222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.064222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.064222 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.855 local terms energy: -110.689124 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -31.389 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -310.852210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.852210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.852210 (E_RNA) where: Base-Base interactions energy: -204.925 where: short stacking energy: -97.306 Base-Backbone interact. energy: -0.098 local terms energy: -105.829541 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -261.940836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.940836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.940836 (E_RNA) where: Base-Base interactions energy: -162.357 where: short stacking energy: -77.197 Base-Backbone interact. energy: -0.792 local terms energy: -98.791544 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -288.173905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.173905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.173905 (E_RNA) where: Base-Base interactions energy: -194.925 where: short stacking energy: -79.813 Base-Backbone interact. energy: -0.270 local terms energy: -92.979455 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -148.190010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.190010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.190010 (E_RNA) where: Base-Base interactions energy: -78.411 where: short stacking energy: -42.309 Base-Backbone interact. energy: 1.202 local terms energy: -70.981010 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -123.230284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.230284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.230284 (E_RNA) where: Base-Base interactions energy: -58.212 where: short stacking energy: -35.748 Base-Backbone interact. energy: 0.063 local terms energy: -65.080860 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -389.160276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.160276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.160276 (E_RNA) where: Base-Base interactions energy: -263.825 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.589 local terms energy: -124.746387 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -33.876 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: 188 Temperature: 0.950000 Total energy: -365.009467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.009467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.009467 (E_RNA) where: Base-Base interactions energy: -244.946 where: short stacking energy: -96.334 Base-Backbone interact. energy: -0.370 local terms energy: -119.693183 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -374.496982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.496982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.496982 (E_RNA) where: Base-Base interactions energy: -256.065 where: short stacking energy: -106.692 Base-Backbone interact. energy: -0.076 local terms energy: -118.356037 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -345.086524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.086524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.086524 (E_RNA) where: Base-Base interactions energy: -228.901 where: short stacking energy: -106.252 Base-Backbone interact. energy: -0.128 local terms energy: -116.057884 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -335.685673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.685673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.685673 (E_RNA) where: Base-Base interactions energy: -237.512 where: short stacking energy: -94.405 Base-Backbone interact. energy: -0.176 local terms energy: -97.996850 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -27.732 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -312.289535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.289535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.289535 (E_RNA) where: Base-Base interactions energy: -211.764 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.500 local terms energy: -100.025100 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -17.486 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: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -297.081965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.081965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.081965 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -79.671 Base-Backbone interact. energy: -1.005 local terms energy: -88.627256 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -14.634 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: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -264.097781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.097781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.097781 (E_RNA) where: Base-Base interactions energy: -178.756 where: short stacking energy: -70.705 Base-Backbone interact. energy: -0.445 local terms energy: -84.896435 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -148.009354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.009354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.009354 (E_RNA) where: Base-Base interactions energy: -77.609 where: short stacking energy: -49.964 Base-Backbone interact. energy: -1.387 local terms energy: -69.012747 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -116.594194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.594194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.594194 (E_RNA) where: Base-Base interactions energy: -49.273 where: short stacking energy: -44.786 Base-Backbone interact. energy: -0.226 local terms energy: -67.095345 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -396.558686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.558686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.558686 (E_RNA) where: Base-Base interactions energy: -272.790 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.596 local terms energy: -123.172571 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -31.193 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -379.435323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.435323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.435323 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -109.950 Base-Backbone interact. energy: 0.818 local terms energy: -111.375400 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.992 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -367.480400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.480400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.480400 (E_RNA) where: Base-Base interactions energy: -256.956 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.341 local terms energy: -110.183544 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -340.351051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.351051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.351051 (E_RNA) where: Base-Base interactions energy: -233.217 where: short stacking energy: -106.254 Base-Backbone interact. energy: -0.275 local terms energy: -106.858766 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -336.882120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.882120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.882120 (E_RNA) where: Base-Base interactions energy: -219.397 where: short stacking energy: -98.576 Base-Backbone interact. energy: -0.257 local terms energy: -117.228023 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -332.707545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.707545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.707545 (E_RNA) where: Base-Base interactions energy: -215.558 where: short stacking energy: -86.758 Base-Backbone interact. energy: -0.313 local terms energy: -116.836962 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -318.267025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.267025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.267025 (E_RNA) where: Base-Base interactions energy: -213.124 where: short stacking energy: -93.953 Base-Backbone interact. energy: 1.510 local terms energy: -106.653126 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -23.654 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -291.410978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.410978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.410978 (E_RNA) where: Base-Base interactions energy: -205.800 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.262 local terms energy: -85.349108 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -6.288 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -116.308539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.308539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.308539 (E_RNA) where: Base-Base interactions energy: -54.037 where: short stacking energy: -38.529 Base-Backbone interact. energy: 0.002 local terms energy: -62.273857 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: 3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -115.249748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.249748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.249748 (E_RNA) where: Base-Base interactions energy: -32.712 where: short stacking energy: -28.272 Base-Backbone interact. energy: -0.993 local terms energy: -81.544341 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -4.896 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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -384.748813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.748813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.748813 (E_RNA) where: Base-Base interactions energy: -270.909 where: short stacking energy: -111.445 Base-Backbone interact. energy: -0.792 local terms energy: -113.048060 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -28.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -381.008604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.008604 (E_RNA) where: Base-Base interactions energy: -259.043 where: short stacking energy: -107.812 Base-Backbone interact. energy: -0.796 local terms energy: -121.169571 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.669 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -355.728878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.728878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.728878 (E_RNA) where: Base-Base interactions energy: -240.641 where: short stacking energy: -106.119 Base-Backbone interact. energy: -0.228 local terms energy: -114.859462 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -11.933 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -357.247379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.247379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.247379 (E_RNA) where: Base-Base interactions energy: -250.730 where: short stacking energy: -97.735 Base-Backbone interact. energy: -0.184 local terms energy: -106.333955 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -17.424 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -325.223966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.223966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.223966 (E_RNA) where: Base-Base interactions energy: -221.107 where: short stacking energy: -92.857 Base-Backbone interact. energy: -0.396 local terms energy: -103.720402 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -325.126199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.126199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.126199 (E_RNA) where: Base-Base interactions energy: -212.093 where: short stacking energy: -95.441 Base-Backbone interact. energy: -0.775 local terms energy: -112.258363 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -310.373331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.373331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.373331 (E_RNA) where: Base-Base interactions energy: -210.025 where: short stacking energy: -99.113 Base-Backbone interact. energy: 0.044 local terms energy: -100.392909 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -318.162168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.162168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.162168 (E_RNA) where: Base-Base interactions energy: -219.168 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.101 local terms energy: -98.893404 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -30.089 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -114.715009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.715009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.715009 (E_RNA) where: Base-Base interactions energy: -41.345 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.519 local terms energy: -72.851825 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -125.377170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.377170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.377170 (E_RNA) where: Base-Base interactions energy: -44.351 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.218 local terms energy: -80.807286 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -380.577084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.577084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.577084 (E_RNA) where: Base-Base interactions energy: -256.995 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.185 local terms energy: -123.396428 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -30.517 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -363.080956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.080956 (E_RNA) where: Base-Base interactions energy: -245.641 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.179 local terms energy: -117.260529 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -369.141475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.141475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141475 (E_RNA) where: Base-Base interactions energy: -256.357 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.240 local terms energy: -112.544482 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -32.307 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -362.640250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.640250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.640250 (E_RNA) where: Base-Base interactions energy: -262.179 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.066 local terms energy: -100.394818 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -22.359 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -311.872229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.872229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.872229 (E_RNA) where: Base-Base interactions energy: -213.117 where: short stacking energy: -90.850 Base-Backbone interact. energy: -0.107 local terms energy: -98.647767 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -13.586 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -314.362862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.362862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.362862 (E_RNA) where: Base-Base interactions energy: -211.573 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.265 local terms energy: -102.524152 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -321.386906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.386906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.386906 (E_RNA) where: Base-Base interactions energy: -216.726 where: short stacking energy: -93.016 Base-Backbone interact. energy: 2.381 local terms energy: -107.042639 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -21.550 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: 191 Temperature: 1.250000 Total energy: -299.967959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.967959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.967959 (E_RNA) where: Base-Base interactions energy: -207.518 where: short stacking energy: -90.119 Base-Backbone interact. energy: 0.221 local terms energy: -92.671166 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -10.577 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: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -129.030892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.030892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.030892 (E_RNA) where: Base-Base interactions energy: -58.831 where: short stacking energy: -48.988 Base-Backbone interact. energy: -0.269 local terms energy: -69.930323 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -119.738804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.738804 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -44.967 Base-Backbone interact. energy: -0.259 local terms energy: -74.795929 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -5.358 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: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -378.255073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.255073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.255073 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -103.957 Base-Backbone interact. energy: -0.049 local terms energy: -117.555214 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -361.867003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.867003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.867003 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -112.654 Base-Backbone interact. energy: -0.772 local terms energy: -124.696889 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -32.576 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -362.982887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.982887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.982887 (E_RNA) where: Base-Base interactions energy: -252.579 where: short stacking energy: -108.424 Base-Backbone interact. energy: -0.364 local terms energy: -110.039607 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -358.189792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.189792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.189792 (E_RNA) where: Base-Base interactions energy: -257.013 where: short stacking energy: -103.544 Base-Backbone interact. energy: -0.468 local terms energy: -100.708926 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -23.511 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -332.876020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.876020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.876020 (E_RNA) where: Base-Base interactions energy: -219.750 where: short stacking energy: -97.701 Base-Backbone interact. energy: 0.423 local terms energy: -113.549134 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -19.816 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -327.068604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.068604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.068604 (E_RNA) where: Base-Base interactions energy: -218.899 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.111 local terms energy: -108.058688 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -314.100144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.100144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.100144 (E_RNA) where: Base-Base interactions energy: -205.522 where: short stacking energy: -89.633 Base-Backbone interact. energy: 0.313 local terms energy: -108.890809 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -31.292 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -302.540577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540577 (E_RNA) where: Base-Base interactions energy: -213.178 where: short stacking energy: -92.981 Base-Backbone interact. energy: -0.619 local terms energy: -88.742913 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -128.567273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.567273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.567273 (E_RNA) where: Base-Base interactions energy: -49.224 where: short stacking energy: -32.941 Base-Backbone interact. energy: -0.437 local terms energy: -78.906272 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -9.154 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -159.426995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.426995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.426995 (E_RNA) where: Base-Base interactions energy: -95.036 where: short stacking energy: -40.138 Base-Backbone interact. energy: -0.233 local terms energy: -64.158145 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -388.078044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.078044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.078044 (E_RNA) where: Base-Base interactions energy: -266.812 where: short stacking energy: -108.330 Base-Backbone interact. energy: -0.511 local terms energy: -120.754573 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -345.100393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.100393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.100393 (E_RNA) where: Base-Base interactions energy: -236.962 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.104 local terms energy: -108.034145 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -362.501284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.501284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.501284 (E_RNA) where: Base-Base interactions energy: -248.620 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.428 local terms energy: -113.453469 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -30.692 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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -326.747856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.747856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.747856 (E_RNA) where: Base-Base interactions energy: -227.329 where: short stacking energy: -100.322 Base-Backbone interact. energy: 2.016 local terms energy: -101.434803 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -12.005 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -351.012957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.012957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.012957 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.476 local terms energy: -98.598444 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -332.862514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.862514 (E_RNA) where: Base-Base interactions energy: -225.667 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.336 local terms energy: -106.859801 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -16.359 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -297.395229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.395229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.395229 (E_RNA) where: Base-Base interactions energy: -199.261 where: short stacking energy: -81.239 Base-Backbone interact. energy: -0.335 local terms energy: -97.799285 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -317.201927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.201927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.201927 (E_RNA) where: Base-Base interactions energy: -217.830 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.238 local terms energy: -99.134197 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -127.392409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.392409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.392409 (E_RNA) where: Base-Base interactions energy: -64.243 where: short stacking energy: -58.802 Base-Backbone interact. energy: 2.683 local terms energy: -65.831782 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -159.749144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.749144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.749144 (E_RNA) where: Base-Base interactions energy: -87.857 where: short stacking energy: -47.241 Base-Backbone interact. energy: 0.085 local terms energy: -71.976850 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -13.724 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: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -390.611679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.611679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.611679 (E_RNA) where: Base-Base interactions energy: -271.311 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.235 local terms energy: -119.066291 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -344.877935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.877935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.877935 (E_RNA) where: Base-Base interactions energy: -241.581 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.573 local terms energy: -102.723784 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -363.058420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.058420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.058420 (E_RNA) where: Base-Base interactions energy: -237.613 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.310 local terms energy: -125.135453 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -340.387790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.387790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.387790 (E_RNA) where: Base-Base interactions energy: -228.589 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.021 local terms energy: -111.777811 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.499 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -329.953730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.953730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953730 (E_RNA) where: Base-Base interactions energy: -226.158 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.181 local terms energy: -103.615046 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -349.972741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.972741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.972741 (E_RNA) where: Base-Base interactions energy: -248.448 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.378 local terms energy: -101.147417 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -302.510888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.510888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.510888 (E_RNA) where: Base-Base interactions energy: -207.196 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.187 local terms energy: -95.128068 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -286.906431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.906431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.906431 (E_RNA) where: Base-Base interactions energy: -193.884 where: short stacking energy: -81.307 Base-Backbone interact. energy: -0.781 local terms energy: -92.241812 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -159.401222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.401222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.401222 (E_RNA) where: Base-Base interactions energy: -76.813 where: short stacking energy: -49.716 Base-Backbone interact. energy: -0.331 local terms energy: -82.256856 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -120.680939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.680939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.680939 (E_RNA) where: Base-Base interactions energy: -45.156 where: short stacking energy: -45.656 Base-Backbone interact. energy: -0.472 local terms energy: -75.052739 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -397.517911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.517911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.517911 (E_RNA) where: Base-Base interactions energy: -280.423 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.183 local terms energy: -116.911852 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -368.835991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.835991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.835991 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -112.798 Base-Backbone interact. energy: -0.264 local terms energy: -120.631507 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -357.861208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.861208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.861208 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.277 local terms energy: -106.608474 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -342.275285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.275285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.275285 (E_RNA) where: Base-Base interactions energy: -220.362 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.115 local terms energy: -121.798342 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -29.256 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -330.710148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.710148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.710148 (E_RNA) where: Base-Base interactions energy: -215.160 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.939 local terms energy: -114.611407 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.726 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -344.566467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.566467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.566467 (E_RNA) where: Base-Base interactions energy: -240.475 where: short stacking energy: -99.574 Base-Backbone interact. energy: -0.380 local terms energy: -103.710685 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -28.118 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -303.939136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.939136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.939136 (E_RNA) where: Base-Base interactions energy: -214.078 where: short stacking energy: -84.398 Base-Backbone interact. energy: 0.974 local terms energy: -90.835403 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -21.669 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: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -296.490823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.490823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.490823 (E_RNA) where: Base-Base interactions energy: -196.246 where: short stacking energy: -84.465 Base-Backbone interact. energy: -1.249 local terms energy: -98.996205 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -20.160 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: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -160.781342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.781342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.781342 (E_RNA) where: Base-Base interactions energy: -101.673 where: short stacking energy: -41.755 Base-Backbone interact. energy: 0.335 local terms energy: -59.442543 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: 4.363 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -131.610493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.610493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.610493 (E_RNA) where: Base-Base interactions energy: -52.037 where: short stacking energy: -42.374 Base-Backbone interact. energy: -0.415 local terms energy: -79.159026 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -391.956364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.956364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.956364 (E_RNA) where: Base-Base interactions energy: -267.045 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.079 local terms energy: -124.831520 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -362.517909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.517909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.517909 (E_RNA) where: Base-Base interactions energy: -242.811 where: short stacking energy: -113.086 Base-Backbone interact. energy: 0.031 local terms energy: -119.737776 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -359.893568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.893568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.893568 (E_RNA) where: Base-Base interactions energy: -229.730 where: short stacking energy: -106.413 Base-Backbone interact. energy: -0.052 local terms energy: -130.112069 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.020 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -348.126015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.126015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.126015 (E_RNA) where: Base-Base interactions energy: -243.933 where: short stacking energy: -100.976 Base-Backbone interact. energy: -0.068 local terms energy: -104.125382 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -22.903 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -352.335516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.335516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.335516 (E_RNA) where: Base-Base interactions energy: -243.136 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.265 local terms energy: -108.934606 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -310.595753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.595753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.595753 (E_RNA) where: Base-Base interactions energy: -200.514 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.423 local terms energy: -109.658424 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -28.720 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -316.875061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.875061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875061 (E_RNA) where: Base-Base interactions energy: -218.977 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.123 local terms energy: -97.774747 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -303.869106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.869106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.869106 (E_RNA) where: Base-Base interactions energy: -197.866 where: short stacking energy: -74.894 Base-Backbone interact. energy: -1.300 local terms energy: -104.703213 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -164.978301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.978301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.978301 (E_RNA) where: Base-Base interactions energy: -87.363 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.158 local terms energy: -77.457593 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -112.461588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.461588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.461588 (E_RNA) where: Base-Base interactions energy: -43.347 where: short stacking energy: -41.040 Base-Backbone interact. energy: 0.140 local terms energy: -69.254384 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -393.883887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.883887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.883887 (E_RNA) where: Base-Base interactions energy: -263.967 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.005 local terms energy: -129.911813 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -35.362 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -360.127305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.127305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.127305 (E_RNA) where: Base-Base interactions energy: -239.520 where: short stacking energy: -118.714 Base-Backbone interact. energy: -0.179 local terms energy: -120.427595 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -369.896160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.896160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.896160 (E_RNA) where: Base-Base interactions energy: -254.362 where: short stacking energy: -112.567 Base-Backbone interact. energy: -0.799 local terms energy: -114.734462 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -360.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.400895 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.232 local terms energy: -113.561352 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.568 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: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -340.070374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.070374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.070374 (E_RNA) where: Base-Base interactions energy: -236.575 where: short stacking energy: -92.208 Base-Backbone interact. energy: -1.343 local terms energy: -102.152389 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -16.144 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -317.587323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.587323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.587323 (E_RNA) where: Base-Base interactions energy: -213.094 where: short stacking energy: -96.643 Base-Backbone interact. energy: -0.078 local terms energy: -104.414976 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -24.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -298.018247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.018247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.018247 (E_RNA) where: Base-Base interactions energy: -201.240 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.316 local terms energy: -96.462264 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -306.959564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.959564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.959564 (E_RNA) where: Base-Base interactions energy: -205.833 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.071 local terms energy: -101.055734 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -13.941 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: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -179.071753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.071753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.071753 (E_RNA) where: Base-Base interactions energy: -96.420 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.159 local terms energy: -82.492596 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -9.072 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -115.635315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.635315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.635315 (E_RNA) where: Base-Base interactions energy: -45.197 where: short stacking energy: -41.110 Base-Backbone interact. energy: -0.792 local terms energy: -69.647077 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: 3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -397.723795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.723795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723795 (E_RNA) where: Base-Base interactions energy: -273.592 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.090 local terms energy: -124.041706 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -370.907076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.907076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.907076 (E_RNA) where: Base-Base interactions energy: -242.524 where: short stacking energy: -115.234 Base-Backbone interact. energy: -2.543 local terms energy: -125.839380 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.492 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: 198 Temperature: 1.000000 Total energy: -358.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.628964 (E_RNA) where: Base-Base interactions energy: -252.029 where: short stacking energy: -103.291 Base-Backbone interact. energy: 0.391 local terms energy: -106.990541 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -352.192813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.192813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.192813 (E_RNA) where: Base-Base interactions energy: -239.372 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.637 local terms energy: -112.184433 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -336.614017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.614017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.614017 (E_RNA) where: Base-Base interactions energy: -228.517 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.165 local terms energy: -107.932343 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -339.483299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.483299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.483299 (E_RNA) where: Base-Base interactions energy: -243.011 where: short stacking energy: -90.638 Base-Backbone interact. energy: 0.507 local terms energy: -96.979566 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -312.259006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.259006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.259006 (E_RNA) where: Base-Base interactions energy: -209.486 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.283 local terms energy: -102.489501 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -26.189 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -297.617101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.617101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.617101 (E_RNA) where: Base-Base interactions energy: -204.939 where: short stacking energy: -84.240 Base-Backbone interact. energy: 4.977 local terms energy: -97.656046 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -22.779 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: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -182.448600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.448600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.448600 (E_RNA) where: Base-Base interactions energy: -109.907 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.225 local terms energy: -72.316541 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -118.033420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.033420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.033420 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -42.561 Base-Backbone interact. energy: -0.175 local terms energy: -76.197275 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -4.956 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -385.735274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.735274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.735274 (E_RNA) where: Base-Base interactions energy: -257.885 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.004 local terms energy: -127.846308 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -32.120 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -361.244585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.244585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.244585 (E_RNA) where: Base-Base interactions energy: -250.413 where: short stacking energy: -103.483 Base-Backbone interact. energy: -0.123 local terms energy: -110.709027 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -23.234 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: 199 Temperature: 1.000000 Total energy: -353.570768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.570768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.570768 (E_RNA) where: Base-Base interactions energy: -247.175 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.162 local terms energy: -106.233898 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -30.341 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -354.058545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.058545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.058545 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.584 local terms energy: -111.083816 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -335.959112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.959112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.959112 (E_RNA) where: Base-Base interactions energy: -229.491 where: short stacking energy: -94.974 Base-Backbone interact. energy: -0.886 local terms energy: -105.581511 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -306.803574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.803574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.803574 (E_RNA) where: Base-Base interactions energy: -206.469 where: short stacking energy: -97.464 Base-Backbone interact. energy: -0.577 local terms energy: -99.757137 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -334.106836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.106836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.106836 (E_RNA) where: Base-Base interactions energy: -234.669 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.269 local terms energy: -99.169146 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -292.012028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.012028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.012028 (E_RNA) where: Base-Base interactions energy: -190.616 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.155 local terms energy: -101.241554 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -148.752482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.752482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.752482 (E_RNA) where: Base-Base interactions energy: -80.923 where: short stacking energy: -37.046 Base-Backbone interact. energy: -0.213 local terms energy: -67.616080 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -118.382313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.382313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.382313 (E_RNA) where: Base-Base interactions energy: -42.563 where: short stacking energy: -37.888 Base-Backbone interact. energy: 0.042 local terms energy: -75.861481 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -8.899 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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -384.513346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.513346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.513346 (E_RNA) where: Base-Base interactions energy: -266.860 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.074 local terms energy: -117.580028 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -18.655 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: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -346.406172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.406172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.406172 (E_RNA) where: Base-Base interactions energy: -237.686 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.320 local terms energy: -108.400794 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -378.867932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.867932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.867932 (E_RNA) where: Base-Base interactions energy: -251.349 where: short stacking energy: -102.910 Base-Backbone interact. energy: -0.728 local terms energy: -126.790660 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -17.188 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -335.797170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.797170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.797170 (E_RNA) where: Base-Base interactions energy: -233.142 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.361 local terms energy: -102.293929 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -25.836 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: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -333.939525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.939525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.939525 (E_RNA) where: Base-Base interactions energy: -220.894 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.277 local terms energy: -112.768337 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -16.974 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: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -326.118733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.118733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.118733 (E_RNA) where: Base-Base interactions energy: -211.309 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.138 local terms energy: -114.671963 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -336.503784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.503784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.503784 (E_RNA) where: Base-Base interactions energy: -235.989 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.048 local terms energy: -100.466487 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -28.001 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -275.986530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.986530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.986530 (E_RNA) where: Base-Base interactions energy: -192.049 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.107 local terms energy: -83.830720 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -8.622 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: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -124.411644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.411644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.411644 (E_RNA) where: Base-Base interactions energy: -56.904 where: short stacking energy: -46.389 Base-Backbone interact. energy: -0.663 local terms energy: -66.844270 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -6.308 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -118.622494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.622494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.622494 (E_RNA) where: Base-Base interactions energy: -53.770 where: short stacking energy: -37.341 Base-Backbone interact. energy: 2.928 local terms energy: -67.780959 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: 0.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -391.549391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.549391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.549391 (E_RNA) where: Base-Base interactions energy: -271.638 where: short stacking energy: -119.454 Base-Backbone interact. energy: -0.139 local terms energy: -119.772618 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -373.699921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.699921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.699921 (E_RNA) where: Base-Base interactions energy: -257.809 where: short stacking energy: -91.549 Base-Backbone interact. energy: -0.320 local terms energy: -115.570626 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -24.566 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -339.900874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.900874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.900874 (E_RNA) where: Base-Base interactions energy: -224.573 where: short stacking energy: -100.344 Base-Backbone interact. energy: 0.306 local terms energy: -115.633499 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.609 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -343.972284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.972284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.972284 (E_RNA) where: Base-Base interactions energy: -236.139 where: short stacking energy: -102.353 Base-Backbone interact. energy: -0.062 local terms energy: -107.770945 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -333.543878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.543878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.543878 (E_RNA) where: Base-Base interactions energy: -228.484 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.086 local terms energy: -104.973573 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -31.171 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -336.612378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.612378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612378 (E_RNA) where: Base-Base interactions energy: -225.556 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.189 local terms energy: -110.867700 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.324 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: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -321.046640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.046640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.046640 (E_RNA) where: Base-Base interactions energy: -213.934 where: short stacking energy: -95.222 Base-Backbone interact. energy: -0.138 local terms energy: -106.974525 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -17.818 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -288.255321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.255321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255321 (E_RNA) where: Base-Base interactions energy: -197.750 where: short stacking energy: -90.438 Base-Backbone interact. energy: -0.113 local terms energy: -90.392583 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -25.341 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: 201 Temperature: 1.300000 Total energy: -116.998431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.998431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.998431 (E_RNA) where: Base-Base interactions energy: -44.360 where: short stacking energy: -44.360 Base-Backbone interact. energy: 1.150 local terms energy: -73.788524 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: 2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -113.835783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.835783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.835783 (E_RNA) where: Base-Base interactions energy: -52.211 where: short stacking energy: -32.115 Base-Backbone interact. energy: -0.169 local terms energy: -61.455625 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -375.769197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.769197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.769197 (E_RNA) where: Base-Base interactions energy: -259.366 where: short stacking energy: -107.230 Base-Backbone interact. energy: 0.203 local terms energy: -116.606803 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -387.485041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.485041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.485041 (E_RNA) where: Base-Base interactions energy: -262.090 where: short stacking energy: -119.751 Base-Backbone interact. energy: 0.533 local terms energy: -125.927917 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -341.064325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.064325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.064325 (E_RNA) where: Base-Base interactions energy: -230.855 where: short stacking energy: -97.775 Base-Backbone interact. energy: -1.265 local terms energy: -108.944587 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -333.735147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.735147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.735147 (E_RNA) where: Base-Base interactions energy: -221.699 where: short stacking energy: -96.476 Base-Backbone interact. energy: -1.773 local terms energy: -110.262203 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -28.928 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: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -345.034644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.034644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.034644 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -110.941 Base-Backbone interact. energy: 0.559 local terms energy: -110.458189 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -29.101 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: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -339.202549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.202549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.202549 (E_RNA) where: Base-Base interactions energy: -234.746 where: short stacking energy: -96.005 Base-Backbone interact. energy: -0.427 local terms energy: -104.029861 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -292.272583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.272583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.272583 (E_RNA) where: Base-Base interactions energy: -202.385 where: short stacking energy: -80.450 Base-Backbone interact. energy: -0.855 local terms energy: -89.032131 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -21.249 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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -286.670814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.670814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.670814 (E_RNA) where: Base-Base interactions energy: -197.942 where: short stacking energy: -72.939 Base-Backbone interact. energy: 1.050 local terms energy: -89.778967 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -122.547148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.547148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.547148 (E_RNA) where: Base-Base interactions energy: -44.299 where: short stacking energy: -41.478 Base-Backbone interact. energy: -1.082 local terms energy: -77.166041 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -112.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.005435 (E_RNA) where: Base-Base interactions energy: -38.586 where: short stacking energy: -36.347 Base-Backbone interact. energy: 2.490 local terms energy: -75.909454 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -385.553565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.553565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553565 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.557 local terms energy: -119.307425 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -388.223176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.223176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.223176 (E_RNA) where: Base-Base interactions energy: -264.670 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.024 local terms energy: -123.529991 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -344.274420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.274420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.274420 (E_RNA) where: Base-Base interactions energy: -233.644 where: short stacking energy: -108.565 Base-Backbone interact. energy: -0.430 local terms energy: -110.200765 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -341.882491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.882491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.882491 (E_RNA) where: Base-Base interactions energy: -224.528 where: short stacking energy: -104.589 Base-Backbone interact. energy: -0.159 local terms energy: -117.195193 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -30.478 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -325.644034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.644034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.644034 (E_RNA) where: Base-Base interactions energy: -221.282 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.226 local terms energy: -104.135532 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -16.601 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -341.606884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.606884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.606884 (E_RNA) where: Base-Base interactions energy: -235.958 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.495 local terms energy: -105.154184 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -27.357 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: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -290.723164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.723164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.723164 (E_RNA) where: Base-Base interactions energy: -196.049 where: short stacking energy: -80.013 Base-Backbone interact. energy: 1.549 local terms energy: -96.223026 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -311.891691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.891691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.891691 (E_RNA) where: Base-Base interactions energy: -213.923 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.992 local terms energy: -96.976760 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -21.413 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -123.196724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.196724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.196724 (E_RNA) where: Base-Base interactions energy: -61.763 where: short stacking energy: -26.600 Base-Backbone interact. energy: -1.409 local terms energy: -60.024249 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: 8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -118.425132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.425132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.425132 (E_RNA) where: Base-Base interactions energy: -45.070 where: short stacking energy: -38.718 Base-Backbone interact. energy: -0.305 local terms energy: -73.050183 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: 2.389 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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -389.095191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.095191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.095191 (E_RNA) where: Base-Base interactions energy: -273.818 where: short stacking energy: -118.389 Base-Backbone interact. energy: -0.514 local terms energy: -114.762853 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -367.657976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.657976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.657976 (E_RNA) where: Base-Base interactions energy: -253.094 where: short stacking energy: -98.619 Base-Backbone interact. energy: -0.260 local terms energy: -114.304059 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.192 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: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -338.696918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.696918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696918 (E_RNA) where: Base-Base interactions energy: -228.491 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.025 local terms energy: -110.180492 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -26.398 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: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -345.266365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.266365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.266365 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -103.088 Base-Backbone interact. energy: -0.153 local terms energy: -117.908980 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -343.929037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.929037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.929037 (E_RNA) where: Base-Base interactions energy: -242.066 where: short stacking energy: -92.919 Base-Backbone interact. energy: -0.199 local terms energy: -101.663717 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -343.271107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.271107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.271107 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -109.150 Base-Backbone interact. energy: -0.082 local terms energy: -99.167524 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -321.493814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.493814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.493814 (E_RNA) where: Base-Base interactions energy: -224.080 where: short stacking energy: -111.229 Base-Backbone interact. energy: -0.011 local terms energy: -97.402884 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -27.899 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: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -274.095382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.095382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.095382 (E_RNA) where: Base-Base interactions energy: -180.435 where: short stacking energy: -83.278 Base-Backbone interact. energy: -0.194 local terms energy: -93.465905 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -3.153 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -126.571844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.571844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.571844 (E_RNA) where: Base-Base interactions energy: -45.142 where: short stacking energy: -40.276 Base-Backbone interact. energy: -0.578 local terms energy: -80.851476 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -121.708618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.708618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.708618 (E_RNA) where: Base-Base interactions energy: -41.851 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.210 local terms energy: -79.646754 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -400.084335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.084335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.084335 (E_RNA) where: Base-Base interactions energy: -278.683 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.232 local terms energy: -121.170075 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -36.549 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -389.663905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.663905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.663905 (E_RNA) where: Base-Base interactions energy: -264.822 where: short stacking energy: -115.320 Base-Backbone interact. energy: -0.864 local terms energy: -123.977621 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -348.390816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.390816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.390816 (E_RNA) where: Base-Base interactions energy: -229.623 where: short stacking energy: -101.498 Base-Backbone interact. energy: -0.081 local terms energy: -118.686603 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -353.051735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.051735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.051735 (E_RNA) where: Base-Base interactions energy: -240.409 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.042 local terms energy: -112.600376 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -29.751 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -344.835893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.835893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.835893 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -91.712 Base-Backbone interact. energy: 0.390 local terms energy: -106.546425 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -327.791741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.791741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.791741 (E_RNA) where: Base-Base interactions energy: -214.393 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.016 local terms energy: -113.382806 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -322.873511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.873511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.873511 (E_RNA) where: Base-Base interactions energy: -209.184 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.085 local terms energy: -113.604391 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -287.176027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.176027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.176027 (E_RNA) where: Base-Base interactions energy: -197.472 where: short stacking energy: -79.906 Base-Backbone interact. energy: 0.726 local terms energy: -90.429682 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -117.640446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.640446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.640446 (E_RNA) where: Base-Base interactions energy: -50.792 where: short stacking energy: -37.240 Base-Backbone interact. energy: 1.370 local terms energy: -68.218080 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: 5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -122.427463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.427463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.427463 (E_RNA) where: Base-Base interactions energy: -57.010 where: short stacking energy: -47.917 Base-Backbone interact. energy: -0.300 local terms energy: -65.117770 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -7.254 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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -385.028348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.028348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028348 (E_RNA) where: Base-Base interactions energy: -263.249 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.054 local terms energy: -121.725872 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -389.153939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.153939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.153939 (E_RNA) where: Base-Base interactions energy: -260.814 where: short stacking energy: -113.832 Base-Backbone interact. energy: 0.416 local terms energy: -128.755998 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -356.304943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.304943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.304943 (E_RNA) where: Base-Base interactions energy: -233.205 where: short stacking energy: -103.679 Base-Backbone interact. energy: -0.031 local terms energy: -123.068580 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -31.147 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -346.281130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.281130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.281130 (E_RNA) where: Base-Base interactions energy: -231.254 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.645 local terms energy: -114.381466 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -349.948127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.948127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.948127 (E_RNA) where: Base-Base interactions energy: -240.277 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.215 local terms energy: -109.456456 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.884 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -315.839758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.839758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.839758 (E_RNA) where: Base-Base interactions energy: -226.818 where: short stacking energy: -88.553 Base-Backbone interact. energy: 1.298 local terms energy: -90.319930 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -16.978 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -315.514982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.514982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.514982 (E_RNA) where: Base-Base interactions energy: -206.574 where: short stacking energy: -93.283 Base-Backbone interact. energy: -0.122 local terms energy: -108.819525 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -281.358407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.358407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.358407 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -72.776 Base-Backbone interact. energy: -0.554 local terms energy: -90.557295 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -13.531 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -171.685168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.685168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.685168 (E_RNA) where: Base-Base interactions energy: -96.688 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.462 local terms energy: -74.535700 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -132.204589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.204589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.204589 (E_RNA) where: Base-Base interactions energy: -55.523 where: short stacking energy: -32.881 Base-Backbone interact. energy: -0.353 local terms energy: -76.328472 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -9.093 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -387.092960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.092960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.092960 (E_RNA) where: Base-Base interactions energy: -270.669 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.141 local terms energy: -116.283424 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -31.819 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -383.720319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720319 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -111.342 Base-Backbone interact. energy: -0.160 local terms energy: -122.809058 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.167 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: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -356.468081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.468081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.468081 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.075 local terms energy: -108.544634 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -350.338963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.338963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.338963 (E_RNA) where: Base-Base interactions energy: -234.708 where: short stacking energy: -95.618 Base-Backbone interact. energy: -0.058 local terms energy: -115.573268 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -19.978 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -334.108222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.108222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.108222 (E_RNA) where: Base-Base interactions energy: -235.154 where: short stacking energy: -110.695 Base-Backbone interact. energy: 0.736 local terms energy: -99.690247 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -329.656077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.656077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.656077 (E_RNA) where: Base-Base interactions energy: -241.179 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.780 local terms energy: -87.696845 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -306.409149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.409149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.409149 (E_RNA) where: Base-Base interactions energy: -209.258 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.209 local terms energy: -96.941818 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -291.261979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.261979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.261979 (E_RNA) where: Base-Base interactions energy: -198.829 where: short stacking energy: -79.352 Base-Backbone interact. energy: 1.173 local terms energy: -93.606119 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -221.142887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.142887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.142887 (E_RNA) where: Base-Base interactions energy: -155.002 where: short stacking energy: -60.009 Base-Backbone interact. energy: 0.332 local terms energy: -66.472449 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -7.600 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -113.382770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.382770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.382770 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -21.385 Base-Backbone interact. energy: 1.852 local terms energy: -69.487632 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -392.697823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.697823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.697823 (E_RNA) where: Base-Base interactions energy: -274.582 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.118 local terms energy: -117.997732 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -379.859277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.859277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.859277 (E_RNA) where: Base-Base interactions energy: -264.863 where: short stacking energy: -104.572 Base-Backbone interact. energy: -0.917 local terms energy: -114.078580 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -367.565520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.565520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.565520 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.059 local terms energy: -118.302057 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -342.185338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.185338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.185338 (E_RNA) where: Base-Base interactions energy: -225.339 where: short stacking energy: -101.338 Base-Backbone interact. energy: -0.622 local terms energy: -116.224946 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -16.631 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: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -345.724043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.724043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.724043 (E_RNA) where: Base-Base interactions energy: -234.152 where: short stacking energy: -112.201 Base-Backbone interact. energy: 2.841 local terms energy: -114.412706 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -13.578 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: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -315.805498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.805498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.805498 (E_RNA) where: Base-Base interactions energy: -214.118 where: short stacking energy: -91.999 Base-Backbone interact. energy: 1.011 local terms energy: -102.698382 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -297.398151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.398151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.398151 (E_RNA) where: Base-Base interactions energy: -196.919 where: short stacking energy: -91.926 Base-Backbone interact. energy: -0.795 local terms energy: -99.684267 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -296.293269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.293269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.293269 (E_RNA) where: Base-Base interactions energy: -193.891 where: short stacking energy: -83.271 Base-Backbone interact. energy: -0.012 local terms energy: -102.390349 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -162.247565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.247565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.247565 (E_RNA) where: Base-Base interactions energy: -82.718 where: short stacking energy: -49.223 Base-Backbone interact. energy: -0.369 local terms energy: -79.160149 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -125.652924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.652924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.652924 (E_RNA) where: Base-Base interactions energy: -67.265 where: short stacking energy: -39.584 Base-Backbone interact. energy: 2.790 local terms energy: -61.177551 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -5.355 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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -394.122666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.122666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.122666 (E_RNA) where: Base-Base interactions energy: -270.607 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.693 local terms energy: -122.821901 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -33.794 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: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -369.481701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.481701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.481701 (E_RNA) where: Base-Base interactions energy: -251.995 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.251 local terms energy: -117.235873 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -360.796899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.796899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.796899 (E_RNA) where: Base-Base interactions energy: -256.932 where: short stacking energy: -87.171 Base-Backbone interact. energy: 1.610 local terms energy: -105.474822 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -13.262 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -341.915075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.915075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.915075 (E_RNA) where: Base-Base interactions energy: -231.279 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.284 local terms energy: -110.352509 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -346.382114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.382114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.382114 (E_RNA) where: Base-Base interactions energy: -236.366 where: short stacking energy: -102.381 Base-Backbone interact. energy: -0.180 local terms energy: -109.836209 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.195 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -322.507738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.507738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.507738 (E_RNA) where: Base-Base interactions energy: -216.506 where: short stacking energy: -98.401 Base-Backbone interact. energy: -0.228 local terms energy: -105.773625 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -313.549937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.549937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.549937 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.215 local terms energy: -107.939957 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -24.480 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: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -289.807492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.807492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.807492 (E_RNA) where: Base-Base interactions energy: -193.841 where: short stacking energy: -77.149 Base-Backbone interact. energy: -0.056 local terms energy: -95.911103 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -18.467 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: 209 Temperature: 1.300000 Total energy: -169.535050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.535050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.535050 (E_RNA) where: Base-Base interactions energy: -89.258 where: short stacking energy: -57.770 Base-Backbone interact. energy: -0.460 local terms energy: -79.817116 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -153.450568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.450568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.450568 (E_RNA) where: Base-Base interactions energy: -83.732 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.023 local terms energy: -69.695645 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -393.467129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.467129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.467129 (E_RNA) where: Base-Base interactions energy: -276.645 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.072 local terms energy: -116.749416 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -364.718311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.718311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.718311 (E_RNA) where: Base-Base interactions energy: -243.423 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.488 local terms energy: -120.807963 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -361.047316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.047316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.047316 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -110.032 Base-Backbone interact. energy: -0.487 local terms energy: -122.459436 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -368.199458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.199458 (E_RNA) where: Base-Base interactions energy: -257.791 where: short stacking energy: -100.884 Base-Backbone interact. energy: -1.105 local terms energy: -109.303608 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.632 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -341.144863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.144863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.144863 (E_RNA) where: Base-Base interactions energy: -230.800 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.462 local terms energy: -109.882897 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -313.292164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.292164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.292164 (E_RNA) where: Base-Base interactions energy: -214.560 where: short stacking energy: -97.715 Base-Backbone interact. energy: -0.048 local terms energy: -98.683356 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -21.729 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -300.086823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.086823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.086823 (E_RNA) where: Base-Base interactions energy: -200.698 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.226 local terms energy: -99.163312 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -309.093428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.093428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.093428 (E_RNA) where: Base-Base interactions energy: -202.839 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.239 local terms energy: -106.015335 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -180.424757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.424757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.424757 (E_RNA) where: Base-Base interactions energy: -100.254 where: short stacking energy: -58.435 Base-Backbone interact. energy: 1.261 local terms energy: -81.431698 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -118.291251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.291251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.291251 (E_RNA) where: Base-Base interactions energy: -50.318 where: short stacking energy: -30.886 Base-Backbone interact. energy: -1.440 local terms energy: -66.533347 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -389.180936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.180936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.180936 (E_RNA) where: Base-Base interactions energy: -260.735 where: short stacking energy: -108.460 Base-Backbone interact. energy: -0.179 local terms energy: -128.266784 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -359.179133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.179133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.179133 (E_RNA) where: Base-Base interactions energy: -232.808 where: short stacking energy: -104.248 Base-Backbone interact. energy: -0.036 local terms energy: -126.335190 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -361.615604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.615604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.615604 (E_RNA) where: Base-Base interactions energy: -247.256 where: short stacking energy: -100.951 Base-Backbone interact. energy: -0.161 local terms energy: -114.199194 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -29.421 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -369.192779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.192779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.192779 (E_RNA) where: Base-Base interactions energy: -258.894 where: short stacking energy: -100.094 Base-Backbone interact. energy: -0.296 local terms energy: -110.003195 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -327.685302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.685302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.685302 (E_RNA) where: Base-Base interactions energy: -227.329 where: short stacking energy: -88.197 Base-Backbone interact. energy: -0.448 local terms energy: -99.908529 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -317.299185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.299185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.299185 (E_RNA) where: Base-Base interactions energy: -224.006 where: short stacking energy: -89.897 Base-Backbone interact. energy: -0.165 local terms energy: -93.127703 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -297.221569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.221569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.221569 (E_RNA) where: Base-Base interactions energy: -209.795 where: short stacking energy: -88.795 Base-Backbone interact. energy: -0.160 local terms energy: -87.265954 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -329.309718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.309718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.309718 (E_RNA) where: Base-Base interactions energy: -221.515 where: short stacking energy: -99.220 Base-Backbone interact. energy: -0.067 local terms energy: -107.728167 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -10.323 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -174.185832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.185832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.185832 (E_RNA) where: Base-Base interactions energy: -91.231 where: short stacking energy: -52.816 Base-Backbone interact. energy: -0.275 local terms energy: -82.678983 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -125.017308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.017308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.017308 (E_RNA) where: Base-Base interactions energy: -47.875 where: short stacking energy: -39.641 Base-Backbone interact. energy: 0.317 local terms energy: -77.459634 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -11.373 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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -386.572177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.572177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.572177 (E_RNA) where: Base-Base interactions energy: -270.074 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.502 local terms energy: -115.996087 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -353.324653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.324653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.324653 (E_RNA) where: Base-Base interactions energy: -237.462 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.516 local terms energy: -115.347115 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -19.052 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -366.055575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055575 (E_RNA) where: Base-Base interactions energy: -255.640 where: short stacking energy: -107.264 Base-Backbone interact. energy: 0.497 local terms energy: -110.912745 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -28.458 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -355.795821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.795821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.795821 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -104.425 Base-Backbone interact. energy: 0.026 local terms energy: -113.004859 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -26.478 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -351.342662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.342662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.342662 (E_RNA) where: Base-Base interactions energy: -243.741 where: short stacking energy: -101.829 Base-Backbone interact. energy: 0.333 local terms energy: -107.935428 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -24.739 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -311.901563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.901563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.901563 (E_RNA) where: Base-Base interactions energy: -204.513 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.126 local terms energy: -107.262526 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -317.299066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.299066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.299066 (E_RNA) where: Base-Base interactions energy: -213.528 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.179 local terms energy: -103.592155 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -316.085091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.085091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.085091 (E_RNA) where: Base-Base interactions energy: -221.266 where: short stacking energy: -90.796 Base-Backbone interact. energy: 1.527 local terms energy: -96.345951 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -162.690281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.690281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.690281 (E_RNA) where: Base-Base interactions energy: -83.437 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.106 local terms energy: -79.147456 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -170.709288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.709288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.709288 (E_RNA) where: Base-Base interactions energy: -101.724 where: short stacking energy: -43.218 Base-Backbone interact. energy: -1.179 local terms energy: -67.805592 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: 1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -393.704078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.704078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.704078 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.457 local terms energy: -120.789214 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -381.562126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.562126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.562126 (E_RNA) where: Base-Base interactions energy: -259.037 where: short stacking energy: -113.172 Base-Backbone interact. energy: -0.285 local terms energy: -122.239942 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -26.511 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: 213 Temperature: 1.000000 Total energy: -342.996872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.996872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.996872 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -105.965 Base-Backbone interact. energy: 0.262 local terms energy: -114.557772 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -343.655472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.655472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.655472 (E_RNA) where: Base-Base interactions energy: -224.509 where: short stacking energy: -98.628 Base-Backbone interact. energy: -0.559 local terms energy: -118.587307 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -25.476 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: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -338.361521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.361521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.361521 (E_RNA) where: Base-Base interactions energy: -232.134 where: short stacking energy: -91.826 Base-Backbone interact. energy: -0.403 local terms energy: -105.824733 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -21.496 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: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -313.135931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.135931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.135931 (E_RNA) where: Base-Base interactions energy: -204.457 where: short stacking energy: -93.587 Base-Backbone interact. energy: -1.398 local terms energy: -107.280845 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -293.967769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.967769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.967769 (E_RNA) where: Base-Base interactions energy: -186.058 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.536 local terms energy: -107.373750 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.717 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -316.422830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.422830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.422830 (E_RNA) where: Base-Base interactions energy: -222.194 where: short stacking energy: -94.644 Base-Backbone interact. energy: -0.196 local terms energy: -94.032623 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -19.971 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: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -189.132049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.132049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.132049 (E_RNA) where: Base-Base interactions energy: -107.974 where: short stacking energy: -45.339 Base-Backbone interact. energy: 1.068 local terms energy: -82.226063 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -16.281 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -156.341297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.341297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.341297 (E_RNA) where: Base-Base interactions energy: -80.437 where: short stacking energy: -51.699 Base-Backbone interact. energy: -0.338 local terms energy: -75.566850 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -394.283362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.283362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.283362 (E_RNA) where: Base-Base interactions energy: -273.082 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.063 local terms energy: -121.138606 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -377.377537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.377537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.377537 (E_RNA) where: Base-Base interactions energy: -256.286 where: short stacking energy: -100.686 Base-Backbone interact. energy: 0.033 local terms energy: -121.124730 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -28.791 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -343.360284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.360284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.360284 (E_RNA) where: Base-Base interactions energy: -228.785 where: short stacking energy: -104.773 Base-Backbone interact. energy: 0.834 local terms energy: -115.409435 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -27.112 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: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -340.468662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.468662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.468662 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -100.875 Base-Backbone interact. energy: -0.181 local terms energy: -108.627088 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -337.358778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.358778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.358778 (E_RNA) where: Base-Base interactions energy: -222.978 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.705 local terms energy: -113.675877 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -26.753 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -337.339782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.339782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.339782 (E_RNA) where: Base-Base interactions energy: -238.409 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.281 local terms energy: -98.649372 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -25.118 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -324.309618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.309618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.309618 (E_RNA) where: Base-Base interactions energy: -225.640 where: short stacking energy: -96.708 Base-Backbone interact. energy: 1.692 local terms energy: -100.361206 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -12.939 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -310.251309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.251309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.251309 (E_RNA) where: Base-Base interactions energy: -216.261 where: short stacking energy: -99.283 Base-Backbone interact. energy: -0.131 local terms energy: -93.859391 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -215.984738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.984738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.984738 (E_RNA) where: Base-Base interactions energy: -144.846 where: short stacking energy: -52.014 Base-Backbone interact. energy: -0.797 local terms energy: -70.341893 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -173.766669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.766669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.766669 (E_RNA) where: Base-Base interactions energy: -97.005 where: short stacking energy: -57.049 Base-Backbone interact. energy: -0.284 local terms energy: -76.477113 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -392.078537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.078537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078537 (E_RNA) where: Base-Base interactions energy: -268.311 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.147 local terms energy: -123.620199 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -382.976016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.976016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.976016 (E_RNA) where: Base-Base interactions energy: -269.605 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.383 local terms energy: -112.987689 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -352.919879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.919879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.919879 (E_RNA) where: Base-Base interactions energy: -233.363 where: short stacking energy: -105.203 Base-Backbone interact. energy: -0.404 local terms energy: -119.153205 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -20.264 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -335.359693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.359693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.359693 (E_RNA) where: Base-Base interactions energy: -228.695 where: short stacking energy: -106.295 Base-Backbone interact. energy: 0.159 local terms energy: -106.823666 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -332.366910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.366910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.366910 (E_RNA) where: Base-Base interactions energy: -222.487 where: short stacking energy: -105.991 Base-Backbone interact. energy: -0.009 local terms energy: -109.870413 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -330.787568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.787568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.787568 (E_RNA) where: Base-Base interactions energy: -220.746 where: short stacking energy: -97.787 Base-Backbone interact. energy: -0.605 local terms energy: -109.436330 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.282 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: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -318.507190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.507190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.507190 (E_RNA) where: Base-Base interactions energy: -225.094 where: short stacking energy: -84.859 Base-Backbone interact. energy: 3.108 local terms energy: -96.521405 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -21.059 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -305.429186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.429186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.429186 (E_RNA) where: Base-Base interactions energy: -201.915 where: short stacking energy: -80.745 Base-Backbone interact. energy: -0.190 local terms energy: -103.324284 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -234.508958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.508958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.508958 (E_RNA) where: Base-Base interactions energy: -150.385 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.295 local terms energy: -83.828921 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: 0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -156.258516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.258516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.258516 (E_RNA) where: Base-Base interactions energy: -86.399 where: short stacking energy: -45.450 Base-Backbone interact. energy: 3.141 local terms energy: -73.000558 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -3.463 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: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -401.006939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.006939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.006939 (E_RNA) where: Base-Base interactions energy: -271.217 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.210 local terms energy: -129.580572 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -36.899 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -380.005719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.005719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.005719 (E_RNA) where: Base-Base interactions energy: -264.688 where: short stacking energy: -113.668 Base-Backbone interact. energy: 0.139 local terms energy: -115.457106 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -33.054 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: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -351.286920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.286920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.286920 (E_RNA) where: Base-Base interactions energy: -230.733 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.195 local terms energy: -120.359499 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.147 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: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -331.081509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.081509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.081509 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -101.881 Base-Backbone interact. energy: -0.161 local terms energy: -106.680677 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -342.437941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.437941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.437941 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -108.908 Base-Backbone interact. energy: -0.214 local terms energy: -111.071950 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -20.151 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: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -308.973200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.973200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.973200 (E_RNA) where: Base-Base interactions energy: -211.366 where: short stacking energy: -87.809 Base-Backbone interact. energy: -1.226 local terms energy: -96.380468 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -287.709719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.709719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.709719 (E_RNA) where: Base-Base interactions energy: -190.329 where: short stacking energy: -68.375 Base-Backbone interact. energy: -0.419 local terms energy: -96.961949 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -13.828 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: 216 Temperature: 1.250000 Total energy: -288.931193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.931193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.931193 (E_RNA) where: Base-Base interactions energy: -193.765 where: short stacking energy: -71.339 Base-Backbone interact. energy: -0.121 local terms energy: -95.045293 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -203.547869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.547869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.547869 (E_RNA) where: Base-Base interactions energy: -138.985 where: short stacking energy: -58.788 Base-Backbone interact. energy: -1.339 local terms energy: -63.224565 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -120.641038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.641038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.641038 (E_RNA) where: Base-Base interactions energy: -49.769 where: short stacking energy: -34.833 Base-Backbone interact. energy: -0.895 local terms energy: -69.976912 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -393.452297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.452297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.452297 (E_RNA) where: Base-Base interactions energy: -269.921 where: short stacking energy: -116.831 Base-Backbone interact. energy: -0.380 local terms energy: -123.151207 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -34.635 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: 217 Temperature: 0.950000 Total energy: -372.850083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.850083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.850083 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -103.534 Base-Backbone interact. energy: 0.813 local terms energy: -116.349208 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -361.188861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.188861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.188861 (E_RNA) where: Base-Base interactions energy: -240.845 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.050 local terms energy: -120.293134 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -342.579423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.579423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.579423 (E_RNA) where: Base-Base interactions energy: -229.002 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.461 local terms energy: -113.115715 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -24.166 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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -336.825098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.825098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.825098 (E_RNA) where: Base-Base interactions energy: -231.199 where: short stacking energy: -91.458 Base-Backbone interact. energy: 1.236 local terms energy: -106.861990 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -317.816926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.816926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.816926 (E_RNA) where: Base-Base interactions energy: -214.426 where: short stacking energy: -94.354 Base-Backbone interact. energy: -0.161 local terms energy: -103.229576 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -18.298 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -248.833680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.833680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.833680 (E_RNA) where: Base-Base interactions energy: -167.814 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.530 local terms energy: -80.489652 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -284.680800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.680800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.680800 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.071 local terms energy: -94.899781 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -20.636 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: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -196.815399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.815399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.815399 (E_RNA) where: Base-Base interactions energy: -112.322 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.126 local terms energy: -84.368055 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -15.288 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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -128.502655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.502655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.502655 (E_RNA) where: Base-Base interactions energy: -52.984 where: short stacking energy: -52.984 Base-Backbone interact. energy: 0.199 local terms energy: -75.717514 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -7.686 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -385.721373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.721373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.721373 (E_RNA) where: Base-Base interactions energy: -270.110 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.532 local terms energy: -115.079665 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -385.876668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.876668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.876668 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -125.683 Base-Backbone interact. energy: 0.118 local terms energy: -122.464988 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -34.763 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -350.250582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.250582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.250582 (E_RNA) where: Base-Base interactions energy: -242.708 where: short stacking energy: -108.695 Base-Backbone interact. energy: 0.168 local terms energy: -107.710367 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -14.823 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -344.419953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.419953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.419953 (E_RNA) where: Base-Base interactions energy: -233.867 where: short stacking energy: -109.845 Base-Backbone interact. energy: -0.146 local terms energy: -110.407493 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -331.867974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.867974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.867974 (E_RNA) where: Base-Base interactions energy: -214.186 where: short stacking energy: -99.512 Base-Backbone interact. energy: 0.328 local terms energy: -118.010712 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -327.335085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.335085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.335085 (E_RNA) where: Base-Base interactions energy: -218.796 where: short stacking energy: -93.486 Base-Backbone interact. energy: -1.973 local terms energy: -106.566289 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -24.082 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -297.424438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.424438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.424438 (E_RNA) where: Base-Base interactions energy: -196.764 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.806 local terms energy: -99.854187 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -250.976303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.976303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.976303 (E_RNA) where: Base-Base interactions energy: -165.701 where: short stacking energy: -72.332 Base-Backbone interact. energy: -0.410 local terms energy: -84.865349 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -10.438 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -140.970140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.970140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.970140 (E_RNA) where: Base-Base interactions energy: -66.257 where: short stacking energy: -36.977 Base-Backbone interact. energy: -0.551 local terms energy: -74.162588 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -211.987982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.987982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.987982 (E_RNA) where: Base-Base interactions energy: -123.262 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.054 local terms energy: -88.672472 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -391.416591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.416591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.416591 (E_RNA) where: Base-Base interactions energy: -266.253 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.294 local terms energy: -124.870231 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -394.604166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.604166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.604166 (E_RNA) where: Base-Base interactions energy: -270.429 where: short stacking energy: -118.999 Base-Backbone interact. energy: -0.058 local terms energy: -124.116769 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -350.847418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.847418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.847418 (E_RNA) where: Base-Base interactions energy: -236.987 where: short stacking energy: -107.454 Base-Backbone interact. energy: -0.110 local terms energy: -113.750474 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -342.870059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.870059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.870059 (E_RNA) where: Base-Base interactions energy: -230.028 where: short stacking energy: -105.605 Base-Backbone interact. energy: -0.125 local terms energy: -112.716920 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -317.604000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.604000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.604000 (E_RNA) where: Base-Base interactions energy: -215.379 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.086 local terms energy: -102.139461 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -305.494423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.494423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.494423 (E_RNA) where: Base-Base interactions energy: -214.288 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.349 local terms energy: -90.858158 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -308.657499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.657499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.657499 (E_RNA) where: Base-Base interactions energy: -210.504 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.235 local terms energy: -97.918329 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -5.061 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -190.475530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.475530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.475530 (E_RNA) where: Base-Base interactions energy: -121.554 where: short stacking energy: -51.358 Base-Backbone interact. energy: -0.549 local terms energy: -68.371872 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -2.824 tors. eta vs tors. theta energy: -4.782 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -183.885764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.885764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.885764 (E_RNA) where: Base-Base interactions energy: -122.387 where: short stacking energy: -65.633 Base-Backbone interact. energy: -0.286 local terms energy: -61.212385 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -6.075 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -235.985749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.985749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.985749 (E_RNA) where: Base-Base interactions energy: -154.819 where: short stacking energy: -70.350 Base-Backbone interact. energy: -0.358 local terms energy: -80.809462 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -14.340 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: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -395.860306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.860306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.860306 (E_RNA) where: Base-Base interactions energy: -271.844 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.181 local terms energy: -123.835655 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -377.327519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.327519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.327519 (E_RNA) where: Base-Base interactions energy: -263.991 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.117 local terms energy: -113.219581 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -13.196 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -356.219679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.219679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.219679 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.020 local terms energy: -113.484805 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -25.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -355.953205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.953205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.953205 (E_RNA) where: Base-Base interactions energy: -240.490 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.178 local terms energy: -115.285229 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -338.227397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.227397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.227397 (E_RNA) where: Base-Base interactions energy: -220.804 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.468 local terms energy: -116.955440 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -31.963 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -309.691225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.691225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.691225 (E_RNA) where: Base-Base interactions energy: -209.178 where: short stacking energy: -101.301 Base-Backbone interact. energy: -0.626 local terms energy: -99.887042 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -9.727 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -319.623999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.623999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.623999 (E_RNA) where: Base-Base interactions energy: -222.113 where: short stacking energy: -85.057 Base-Backbone interact. energy: -0.786 local terms energy: -96.724986 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -18.816 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: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -202.112057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.112057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.112057 (E_RNA) where: Base-Base interactions energy: -113.933 where: short stacking energy: -62.127 Base-Backbone interact. energy: 0.612 local terms energy: -88.790827 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -276.034010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.034010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.034010 (E_RNA) where: Base-Base interactions energy: -175.890 where: short stacking energy: -86.062 Base-Backbone interact. energy: 0.138 local terms energy: -100.281302 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -13.372 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -193.403366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.403366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.403366 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.250 local terms energy: -78.493845 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -11.986 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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -398.993033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.993033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.993033 (E_RNA) where: Base-Base interactions energy: -276.169 where: short stacking energy: -127.530 Base-Backbone interact. energy: -0.095 local terms energy: -122.729231 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -374.123921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.123921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.123921 (E_RNA) where: Base-Base interactions energy: -260.969 where: short stacking energy: -103.533 Base-Backbone interact. energy: 0.242 local terms energy: -113.396844 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -344.370307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.370307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.370307 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.487 local terms energy: -101.848060 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -12.892 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -348.566691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.566691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.566691 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -106.018 Base-Backbone interact. energy: 0.780 local terms energy: -121.202371 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -342.011655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.011655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.011655 (E_RNA) where: Base-Base interactions energy: -233.166 where: short stacking energy: -106.110 Base-Backbone interact. energy: -0.988 local terms energy: -107.857318 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -310.146685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.146685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.146685 (E_RNA) where: Base-Base interactions energy: -205.620 where: short stacking energy: -98.125 Base-Backbone interact. energy: -0.114 local terms energy: -104.412371 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -15.385 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -317.720423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.720423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.720423 (E_RNA) where: Base-Base interactions energy: -216.788 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.222 local terms energy: -100.709954 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -289.436891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.436891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.436891 (E_RNA) where: Base-Base interactions energy: -198.946 where: short stacking energy: -91.026 Base-Backbone interact. energy: -0.368 local terms energy: -90.122635 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -218.738743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.738743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.738743 (E_RNA) where: Base-Base interactions energy: -133.070 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.803 local terms energy: -84.865742 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -196.685317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.685317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.685317 (E_RNA) where: Base-Base interactions energy: -129.363 where: short stacking energy: -50.802 Base-Backbone interact. energy: -0.432 local terms energy: -66.890377 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -384.643205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.643205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.643205 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -114.846 Base-Backbone interact. energy: -1.142 local terms energy: -117.013508 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -380.869226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.869226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.869226 (E_RNA) where: Base-Base interactions energy: -264.195 where: short stacking energy: -115.591 Base-Backbone interact. energy: -0.391 local terms energy: -116.283225 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -33.338 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: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -356.497948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.497948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.497948 (E_RNA) where: Base-Base interactions energy: -240.246 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.026 local terms energy: -116.226240 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -342.871167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.871167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.871167 (E_RNA) where: Base-Base interactions energy: -225.015 where: short stacking energy: -98.836 Base-Backbone interact. energy: -0.008 local terms energy: -117.847247 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -345.275953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.275953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.275953 (E_RNA) where: Base-Base interactions energy: -234.003 where: short stacking energy: -110.116 Base-Backbone interact. energy: -0.599 local terms energy: -110.674109 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -311.933956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.933956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.933956 (E_RNA) where: Base-Base interactions energy: -219.775 where: short stacking energy: -92.816 Base-Backbone interact. energy: -0.392 local terms energy: -91.766368 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -306.638946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.638946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.638946 (E_RNA) where: Base-Base interactions energy: -204.659 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.735 local terms energy: -101.245325 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -17.975 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: 222 Temperature: 1.250000 Total energy: -279.329378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.329378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.329378 (E_RNA) where: Base-Base interactions energy: -179.849 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.172 local terms energy: -99.308062 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -12.320 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -216.070067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.070067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.070067 (E_RNA) where: Base-Base interactions energy: -140.234 where: short stacking energy: -59.196 Base-Backbone interact. energy: 0.830 local terms energy: -76.666021 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -187.995972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.995972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.995972 (E_RNA) where: Base-Base interactions energy: -111.297 where: short stacking energy: -50.774 Base-Backbone interact. energy: -0.123 local terms energy: -76.576035 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -389.227056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.227056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.227056 (E_RNA) where: Base-Base interactions energy: -266.559 where: short stacking energy: -116.374 Base-Backbone interact. energy: -1.073 local terms energy: -121.594995 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.883 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: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -384.399007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.399007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.399007 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -111.736 Base-Backbone interact. energy: -1.298 local terms energy: -119.084095 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -358.042977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.042977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.042977 (E_RNA) where: Base-Base interactions energy: -245.038 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.138 local terms energy: -112.866898 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -339.337923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.337923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.337923 (E_RNA) where: Base-Base interactions energy: -224.155 where: short stacking energy: -99.384 Base-Backbone interact. energy: 0.363 local terms energy: -115.545670 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -27.987 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: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -341.371747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.371747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.371747 (E_RNA) where: Base-Base interactions energy: -238.432 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.170 local terms energy: -102.769855 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -333.775742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.775742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.775742 (E_RNA) where: Base-Base interactions energy: -224.046 where: short stacking energy: -96.224 Base-Backbone interact. energy: -1.000 local terms energy: -108.729031 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -317.117925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.117925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.117925 (E_RNA) where: Base-Base interactions energy: -213.124 where: short stacking energy: -96.302 Base-Backbone interact. energy: 3.115 local terms energy: -107.108577 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -17.583 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -283.107782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.107782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.107782 (E_RNA) where: Base-Base interactions energy: -196.900 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.877 local terms energy: -85.330862 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -16.093 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -282.778773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.778773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.778773 (E_RNA) where: Base-Base interactions energy: -179.647 where: short stacking energy: -77.506 Base-Backbone interact. energy: -1.510 local terms energy: -101.621962 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -202.169057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.169057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.169057 (E_RNA) where: Base-Base interactions energy: -113.259 where: short stacking energy: -60.541 Base-Backbone interact. energy: -0.432 local terms energy: -88.478290 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -10.588 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -381.111209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.111209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.111209 (E_RNA) where: Base-Base interactions energy: -259.790 where: short stacking energy: -108.138 Base-Backbone interact. energy: -1.146 local terms energy: -120.175441 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -31.018 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -373.515866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.515866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.515866 (E_RNA) where: Base-Base interactions energy: -246.573 where: short stacking energy: -108.259 Base-Backbone interact. energy: -0.015 local terms energy: -126.928387 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -352.308476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.308476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.308476 (E_RNA) where: Base-Base interactions energy: -239.357 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.355 local terms energy: -112.596398 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -336.662414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.662414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.662414 (E_RNA) where: Base-Base interactions energy: -232.383 where: short stacking energy: -100.273 Base-Backbone interact. energy: -0.643 local terms energy: -103.637160 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -347.575170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.575170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.575170 (E_RNA) where: Base-Base interactions energy: -236.924 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.809 local terms energy: -109.842265 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -323.164140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.164140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.164140 (E_RNA) where: Base-Base interactions energy: -220.954 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.053 local terms energy: -102.157289 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -299.083212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.083212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.083212 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -87.045 Base-Backbone interact. energy: -0.501 local terms energy: -89.732018 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -277.984861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.984861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.984861 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -72.732 Base-Backbone interact. energy: -0.457 local terms energy: -86.217667 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -9.760 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: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -314.993814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.993814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.993814 (E_RNA) where: Base-Base interactions energy: -216.397 where: short stacking energy: -91.093 Base-Backbone interact. energy: -0.415 local terms energy: -98.182000 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -202.917144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.917144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.917144 (E_RNA) where: Base-Base interactions energy: -121.136 where: short stacking energy: -54.104 Base-Backbone interact. energy: 0.628 local terms energy: -82.409306 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -387.398987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.398987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.398987 (E_RNA) where: Base-Base interactions energy: -266.606 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.501 local terms energy: -120.291403 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -29.761 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: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -376.431003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.431003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.431003 (E_RNA) where: Base-Base interactions energy: -257.460 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.045 local terms energy: -118.926045 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -356.990713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.990713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.990713 (E_RNA) where: Base-Base interactions energy: -233.025 where: short stacking energy: -110.021 Base-Backbone interact. energy: -0.289 local terms energy: -123.676313 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -341.472634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.472634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.472634 (E_RNA) where: Base-Base interactions energy: -235.405 where: short stacking energy: -103.474 Base-Backbone interact. energy: -0.192 local terms energy: -105.875809 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -335.735252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.735252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.735252 (E_RNA) where: Base-Base interactions energy: -231.902 where: short stacking energy: -92.909 Base-Backbone interact. energy: -0.532 local terms energy: -103.301266 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -328.041510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.041510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.041510 (E_RNA) where: Base-Base interactions energy: -227.844 where: short stacking energy: -85.197 Base-Backbone interact. energy: -0.494 local terms energy: -99.704061 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -306.581936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.581936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.581936 (E_RNA) where: Base-Base interactions energy: -207.908 where: short stacking energy: -93.487 Base-Backbone interact. energy: -0.093 local terms energy: -98.580190 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -21.866 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: 225 Temperature: 1.250000 Total energy: -296.142323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.142323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.142323 (E_RNA) where: Base-Base interactions energy: -207.873 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.475 local terms energy: -87.794024 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -313.525901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.525901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.525901 (E_RNA) where: Base-Base interactions energy: -215.315 where: short stacking energy: -86.285 Base-Backbone interact. energy: -0.333 local terms energy: -97.877733 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -218.167688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.167688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.167688 (E_RNA) where: Base-Base interactions energy: -126.584 where: short stacking energy: -68.170 Base-Backbone interact. energy: -0.064 local terms energy: -91.520007 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -380.991775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.991775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.991775 (E_RNA) where: Base-Base interactions energy: -269.215 where: short stacking energy: -109.802 Base-Backbone interact. energy: -1.430 local terms energy: -110.347169 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -379.148466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.148466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.148466 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.147 local terms energy: -116.739263 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -341.045612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.045612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.045612 (E_RNA) where: Base-Base interactions energy: -219.169 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.022 local terms energy: -121.854096 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -347.578841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578841 (E_RNA) where: Base-Base interactions energy: -228.958 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.204 local terms energy: -118.417433 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -357.125912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.125912 (E_RNA) where: Base-Base interactions energy: -254.005 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.275 local terms energy: -102.845305 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -29.756 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -320.859105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.859105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.859105 (E_RNA) where: Base-Base interactions energy: -226.368 where: short stacking energy: -101.633 Base-Backbone interact. energy: -0.279 local terms energy: -94.211630 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -313.960361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.960361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.960361 (E_RNA) where: Base-Base interactions energy: -206.332 where: short stacking energy: -92.994 Base-Backbone interact. energy: -0.729 local terms energy: -106.898593 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -15.277 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: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -310.681835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.681835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.681835 (E_RNA) where: Base-Base interactions energy: -217.127 where: short stacking energy: -82.130 Base-Backbone interact. energy: -0.085 local terms energy: -93.470499 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -19.784 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -298.255440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.255440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.255440 (E_RNA) where: Base-Base interactions energy: -197.019 where: short stacking energy: -80.889 Base-Backbone interact. energy: -0.095 local terms energy: -101.141409 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -193.462069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.462069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.462069 (E_RNA) where: Base-Base interactions energy: -118.829 where: short stacking energy: -57.082 Base-Backbone interact. energy: -0.551 local terms energy: -74.081887 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: 2.094 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -388.317558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.317558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317558 (E_RNA) where: Base-Base interactions energy: -272.148 where: short stacking energy: -116.903 Base-Backbone interact. energy: -0.091 local terms energy: -116.078354 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -380.587473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.587473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587473 (E_RNA) where: Base-Base interactions energy: -258.078 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.228 local terms energy: -122.282023 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -346.554104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.554104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.554104 (E_RNA) where: Base-Base interactions energy: -238.285 where: short stacking energy: -97.768 Base-Backbone interact. energy: -0.222 local terms energy: -108.047221 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -27.521 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: 227 Temperature: 1.050000 Total energy: -357.930788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.930788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.930788 (E_RNA) where: Base-Base interactions energy: -246.508 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.813 local terms energy: -110.609872 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -329.481742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.481742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.481742 (E_RNA) where: Base-Base interactions energy: -224.431 where: short stacking energy: -105.756 Base-Backbone interact. energy: 0.252 local terms energy: -105.302613 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -29.139 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -331.358210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.358210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.358210 (E_RNA) where: Base-Base interactions energy: -226.296 where: short stacking energy: -92.324 Base-Backbone interact. energy: -0.092 local terms energy: -104.970939 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.015 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -313.497546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.497546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.497546 (E_RNA) where: Base-Base interactions energy: -224.975 where: short stacking energy: -90.216 Base-Backbone interact. energy: -0.270 local terms energy: -88.252725 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.073 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -247.865023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.865023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.865023 (E_RNA) where: Base-Base interactions energy: -157.588 where: short stacking energy: -76.791 Base-Backbone interact. energy: -0.495 local terms energy: -89.781591 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -318.687664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.687664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.687664 (E_RNA) where: Base-Base interactions energy: -213.168 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.789 local terms energy: -104.730277 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -183.541701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.541701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.541701 (E_RNA) where: Base-Base interactions energy: -108.491 where: short stacking energy: -47.558 Base-Backbone interact. energy: -0.151 local terms energy: -74.900063 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -388.646488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.646488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.646488 (E_RNA) where: Base-Base interactions energy: -263.895 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.038 local terms energy: -124.713437 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -29.838 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -376.295947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.295947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.295947 (E_RNA) where: Base-Base interactions energy: -260.079 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.136 local terms energy: -116.081476 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -372.181022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181022 (E_RNA) where: Base-Base interactions energy: -256.208 where: short stacking energy: -109.893 Base-Backbone interact. energy: 0.877 local terms energy: -116.850867 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -30.896 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -343.845324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.845324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.845324 (E_RNA) where: Base-Base interactions energy: -230.905 where: short stacking energy: -104.687 Base-Backbone interact. energy: 0.437 local terms energy: -113.377371 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -30.123 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -335.251312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.251312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.251312 (E_RNA) where: Base-Base interactions energy: -229.700 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.366 local terms energy: -105.185183 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -334.105730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.105730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.105730 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.363 local terms energy: -106.143031 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -21.611 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -313.501642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.501642 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.306 local terms energy: -110.306907 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -13.451 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -242.094195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.094195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.094195 (E_RNA) where: Base-Base interactions energy: -152.073 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.075 local terms energy: -89.946192 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -322.421587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.421587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.421587 (E_RNA) where: Base-Base interactions energy: -217.005 where: short stacking energy: -100.378 Base-Backbone interact. energy: -0.370 local terms energy: -105.046566 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.305 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -201.073277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.073277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.073277 (E_RNA) where: Base-Base interactions energy: -107.340 where: short stacking energy: -58.347 Base-Backbone interact. energy: -0.375 local terms energy: -93.358735 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -378.712432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.712432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.712432 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.026 local terms energy: -123.931001 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -375.278600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.278600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.278600 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.010 local terms energy: -115.050722 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -29.260 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: 229 Temperature: 1.000000 Total energy: -371.048105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.048105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.048105 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.162 local terms energy: -108.594597 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -336.600836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.600836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.600836 (E_RNA) where: Base-Base interactions energy: -224.798 where: short stacking energy: -99.171 Base-Backbone interact. energy: 0.180 local terms energy: -111.983247 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -330.974005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.974005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.974005 (E_RNA) where: Base-Base interactions energy: -224.189 where: short stacking energy: -102.885 Base-Backbone interact. energy: -0.231 local terms energy: -106.553966 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -23.271 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: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -329.810337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810337 (E_RNA) where: Base-Base interactions energy: -233.578 where: short stacking energy: -95.092 Base-Backbone interact. energy: -0.584 local terms energy: -95.647558 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -22.278 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -337.939244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.939244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.939244 (E_RNA) where: Base-Base interactions energy: -234.485 where: short stacking energy: -102.667 Base-Backbone interact. energy: -0.183 local terms energy: -103.271183 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -309.539345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.539345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.539345 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.121 local terms energy: -101.548597 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -226.436749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.436749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.436749 (E_RNA) where: Base-Base interactions energy: -137.748 where: short stacking energy: -61.229 Base-Backbone interact. energy: 0.326 local terms energy: -89.014600 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -10.445 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -191.432740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.432740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.432740 (E_RNA) where: Base-Base interactions energy: -111.493 where: short stacking energy: -51.703 Base-Backbone interact. energy: -0.122 local terms energy: -79.817578 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -392.946951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.946951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.946951 (E_RNA) where: Base-Base interactions energy: -271.005 where: short stacking energy: -117.290 Base-Backbone interact. energy: 0.306 local terms energy: -122.247197 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -31.472 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: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -376.769755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.769755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.769755 (E_RNA) where: Base-Base interactions energy: -267.920 where: short stacking energy: -110.748 Base-Backbone interact. energy: 1.512 local terms energy: -110.361627 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -26.166 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -347.640949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.640949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.640949 (E_RNA) where: Base-Base interactions energy: -227.299 where: short stacking energy: -100.659 Base-Backbone interact. energy: 0.903 local terms energy: -121.244760 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -354.406778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.406778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.406778 (E_RNA) where: Base-Base interactions energy: -245.191 where: short stacking energy: -100.979 Base-Backbone interact. energy: 1.007 local terms energy: -110.222336 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -332.861269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.861269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.861269 (E_RNA) where: Base-Base interactions energy: -229.646 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.175 local terms energy: -103.040115 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -313.378900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.378900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.378900 (E_RNA) where: Base-Base interactions energy: -212.505 where: short stacking energy: -95.058 Base-Backbone interact. energy: -0.735 local terms energy: -100.138917 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -13.240 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -306.828722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.828722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.828722 (E_RNA) where: Base-Base interactions energy: -210.238 where: short stacking energy: -90.702 Base-Backbone interact. energy: -0.744 local terms energy: -95.846794 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -327.588302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.588302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.588302 (E_RNA) where: Base-Base interactions energy: -224.377 where: short stacking energy: -87.478 Base-Backbone interact. energy: 6.233 local terms energy: -109.444362 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -229.692481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.692481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.692481 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.190 local terms energy: -79.054390 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -205.345405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.345405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.345405 (E_RNA) where: Base-Base interactions energy: -111.501 where: short stacking energy: -56.989 Base-Backbone interact. energy: 0.750 local terms energy: -94.594168 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -14.251 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: 231 Temperature: 0.900000 Total energy: -378.238916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.238916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.238916 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.431 local terms energy: -115.526037 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -356.669924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.669924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.669924 (E_RNA) where: Base-Base interactions energy: -234.093 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.265 local terms energy: -122.312393 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -18.969 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -371.132119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.132119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.132119 (E_RNA) where: Base-Base interactions energy: -262.543 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.436 local terms energy: -108.153260 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.135 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -359.221061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.221061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.221061 (E_RNA) where: Base-Base interactions energy: -250.044 where: short stacking energy: -103.457 Base-Backbone interact. energy: -1.211 local terms energy: -107.965654 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -25.320 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -345.614153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.614153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.614153 (E_RNA) where: Base-Base interactions energy: -239.950 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.248 local terms energy: -105.415424 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -326.553486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.553486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.553486 (E_RNA) where: Base-Base interactions energy: -220.456 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.530 local terms energy: -105.567974 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -23.153 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -309.934396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.934396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.934396 (E_RNA) where: Base-Base interactions energy: -201.918 where: short stacking energy: -87.357 Base-Backbone interact. energy: -0.388 local terms energy: -107.628851 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -21.505 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: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -325.297792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.297792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.297792 (E_RNA) where: Base-Base interactions energy: -219.541 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.779 local terms energy: -104.978204 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -20.162 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: 231 Temperature: 1.300000 Total energy: -262.718468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.718468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.718468 (E_RNA) where: Base-Base interactions energy: -163.981 where: short stacking energy: -65.697 Base-Backbone interact. energy: -0.363 local terms energy: -98.375257 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -14.943 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -186.943782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.943782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.943782 (E_RNA) where: Base-Base interactions energy: -109.275 where: short stacking energy: -58.294 Base-Backbone interact. energy: -0.360 local terms energy: -77.308647 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -367.796430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.796430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.796430 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.327 local terms energy: -126.634301 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -380.054795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.054795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.054795 (E_RNA) where: Base-Base interactions energy: -263.407 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.258 local terms energy: -116.389674 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -372.522891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.522891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.522891 (E_RNA) where: Base-Base interactions energy: -258.731 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.906 local terms energy: -112.886379 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.859 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -367.496621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.496621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.496621 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -110.411 Base-Backbone interact. energy: -0.156 local terms energy: -110.402412 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -14.272 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -324.398239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.398239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.398239 (E_RNA) where: Base-Base interactions energy: -214.110 where: short stacking energy: -91.178 Base-Backbone interact. energy: -1.992 local terms energy: -108.296116 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -327.012235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.012235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.012235 (E_RNA) where: Base-Base interactions energy: -211.240 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.006 local terms energy: -115.766208 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -326.444651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.444651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.444651 (E_RNA) where: Base-Base interactions energy: -228.105 where: short stacking energy: -88.260 Base-Backbone interact. energy: -0.097 local terms energy: -98.243103 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -300.037260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.037260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.037260 (E_RNA) where: Base-Base interactions energy: -187.113 where: short stacking energy: -82.178 Base-Backbone interact. energy: -0.234 local terms energy: -112.689845 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -228.475297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.475297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475297 (E_RNA) where: Base-Base interactions energy: -146.327 where: short stacking energy: -66.920 Base-Backbone interact. energy: -0.404 local terms energy: -81.744250 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -7.120 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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -115.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.273915 (E_RNA) where: Base-Base interactions energy: -37.284 where: short stacking energy: -36.176 Base-Backbone interact. energy: -0.252 local terms energy: -77.737279 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -369.056554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.056554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.056554 (E_RNA) where: Base-Base interactions energy: -244.478 where: short stacking energy: -109.623 Base-Backbone interact. energy: -0.135 local terms energy: -124.443163 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.693 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: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -379.730853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.730853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.730853 (E_RNA) where: Base-Base interactions energy: -258.969 where: short stacking energy: -102.997 Base-Backbone interact. energy: -3.344 local terms energy: -117.417704 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -27.145 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: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -374.281941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.281941 (E_RNA) where: Base-Base interactions energy: -258.726 where: short stacking energy: -104.296 Base-Backbone interact. energy: -1.205 local terms energy: -114.350333 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -348.280853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.280853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.280853 (E_RNA) where: Base-Base interactions energy: -235.215 where: short stacking energy: -92.362 Base-Backbone interact. energy: 0.849 local terms energy: -113.914905 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -14.130 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: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -364.117006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.117006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.117006 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -98.658 Base-Backbone interact. energy: -0.776 local terms energy: -110.756366 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -26.735 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: 233 Temperature: 1.150000 Total energy: -335.919613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.919613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.919613 (E_RNA) where: Base-Base interactions energy: -219.750 where: short stacking energy: -103.714 Base-Backbone interact. energy: -0.883 local terms energy: -115.287195 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -30.541 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -320.322680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.322680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.322680 (E_RNA) where: Base-Base interactions energy: -207.822 where: short stacking energy: -90.319 Base-Backbone interact. energy: -0.377 local terms energy: -112.123237 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.966 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: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -304.969232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.969232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.969232 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.856 local terms energy: -98.443182 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -18.269 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -248.325373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.325373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.325373 (E_RNA) where: Base-Base interactions energy: -161.531 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.399 local terms energy: -86.395134 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -149.679852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.679852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.679852 (E_RNA) where: Base-Base interactions energy: -77.872 where: short stacking energy: -40.866 Base-Backbone interact. energy: 0.111 local terms energy: -71.918214 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -380.764344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.764344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.764344 (E_RNA) where: Base-Base interactions energy: -264.028 where: short stacking energy: -106.035 Base-Backbone interact. energy: -0.196 local terms energy: -116.540697 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -28.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -351.756821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.756821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.756821 (E_RNA) where: Base-Base interactions energy: -240.185 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.364 local terms energy: -111.207882 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.254 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: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -371.738031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.738031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.738031 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.736 local terms energy: -112.805318 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -12.580 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -351.385531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.385531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.385531 (E_RNA) where: Base-Base interactions energy: -245.512 where: short stacking energy: -99.292 Base-Backbone interact. energy: -0.404 local terms energy: -105.469702 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -11.081 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: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -338.683237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.683237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.683237 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -99.217 Base-Backbone interact. energy: -2.412 local terms energy: -102.473356 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -12.587 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: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -351.721912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.721912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.721912 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.274 local terms energy: -108.650511 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -13.328 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -299.827335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.827335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.827335 (E_RNA) where: Base-Base interactions energy: -198.242 where: short stacking energy: -90.870 Base-Backbone interact. energy: -0.180 local terms energy: -101.405289 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -284.780447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.780447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.780447 (E_RNA) where: Base-Base interactions energy: -196.188 where: short stacking energy: -77.815 Base-Backbone interact. energy: -0.252 local terms energy: -88.340935 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -263.677375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.677375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.677375 (E_RNA) where: Base-Base interactions energy: -174.133 where: short stacking energy: -73.406 Base-Backbone interact. energy: 1.941 local terms energy: -91.485861 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -143.011440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.011440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.011440 (E_RNA) where: Base-Base interactions energy: -78.298 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.106 local terms energy: -64.607435 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -388.026201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.026201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.026201 (E_RNA) where: Base-Base interactions energy: -266.666 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.376 local terms energy: -120.984228 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -32.634 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: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -374.268835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.268835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.268835 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -112.292 Base-Backbone interact. energy: 2.327 local terms energy: -111.361717 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -29.952 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -353.850716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.850716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.850716 (E_RNA) where: Base-Base interactions energy: -242.597 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.005 local terms energy: -111.248773 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -346.115121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.115121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.115121 (E_RNA) where: Base-Base interactions energy: -229.022 where: short stacking energy: -109.168 Base-Backbone interact. energy: -0.113 local terms energy: -116.980735 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -14.050 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: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -335.609904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.609904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.609904 (E_RNA) where: Base-Base interactions energy: -219.221 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.781 local terms energy: -115.607535 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -344.186270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.186270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.186270 (E_RNA) where: Base-Base interactions energy: -238.405 where: short stacking energy: -93.682 Base-Backbone interact. energy: -0.110 local terms energy: -105.671311 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -288.303111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.303111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.303111 (E_RNA) where: Base-Base interactions energy: -190.286 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.636 local terms energy: -97.380557 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -260.270105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.270105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.270105 (E_RNA) where: Base-Base interactions energy: -162.306 where: short stacking energy: -65.494 Base-Backbone interact. energy: 0.055 local terms energy: -98.018544 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -8.220 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -248.885784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.885784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.885784 (E_RNA) where: Base-Base interactions energy: -149.002 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.600 local terms energy: -99.283622 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -17.773 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -162.663213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.663213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.663213 (E_RNA) where: Base-Base interactions energy: -87.807 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.840 local terms energy: -74.016039 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -5.408 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: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -382.041514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.041514 (E_RNA) where: Base-Base interactions energy: -268.275 where: short stacking energy: -110.610 Base-Backbone interact. energy: -0.110 local terms energy: -113.655923 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -368.938826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.938826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.938826 (E_RNA) where: Base-Base interactions energy: -253.329 where: short stacking energy: -100.937 Base-Backbone interact. energy: -0.176 local terms energy: -115.434355 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -32.204 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -359.353175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.353175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.353175 (E_RNA) where: Base-Base interactions energy: -240.713 where: short stacking energy: -110.042 Base-Backbone interact. energy: -0.204 local terms energy: -118.435742 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -338.473149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.473149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.473149 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.181 local terms energy: -101.371374 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -21.850 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -345.868898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.868898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.868898 (E_RNA) where: Base-Base interactions energy: -247.481 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.672 local terms energy: -97.716177 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.521 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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -336.558651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.558651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558651 (E_RNA) where: Base-Base interactions energy: -225.392 where: short stacking energy: -103.805 Base-Backbone interact. energy: -0.059 local terms energy: -111.106862 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.853 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: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -254.345503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.345503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.345503 (E_RNA) where: Base-Base interactions energy: -161.221 where: short stacking energy: -78.336 Base-Backbone interact. energy: -0.326 local terms energy: -92.798864 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -287.790334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.790334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.790334 (E_RNA) where: Base-Base interactions energy: -183.959 where: short stacking energy: -81.856 Base-Backbone interact. energy: -1.329 local terms energy: -102.502163 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -244.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.773702 (E_RNA) where: Base-Base interactions energy: -150.423 where: short stacking energy: -64.190 Base-Backbone interact. energy: -1.042 local terms energy: -93.308575 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -143.473246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.473246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.473246 (E_RNA) where: Base-Base interactions energy: -69.205 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.520 local terms energy: -73.747340 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -15.910 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -384.709922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.709922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.709922 (E_RNA) where: Base-Base interactions energy: -259.802 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.059 local terms energy: -124.849018 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -377.602526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.602526 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.071 local terms energy: -119.467515 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.983 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -349.610555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.610555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.610555 (E_RNA) where: Base-Base interactions energy: -232.151 where: short stacking energy: -110.696 Base-Backbone interact. energy: 0.577 local terms energy: -118.037090 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -25.577 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: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -356.206756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.206756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.206756 (E_RNA) where: Base-Base interactions energy: -242.355 where: short stacking energy: -99.889 Base-Backbone interact. energy: -0.550 local terms energy: -113.302137 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -335.121431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.121431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.121431 (E_RNA) where: Base-Base interactions energy: -226.033 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.215 local terms energy: -108.873497 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.792 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -278.504306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.504306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.504306 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -85.026 Base-Backbone interact. energy: -0.413 local terms energy: -104.462464 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -21.490 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -311.444942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.444942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.444942 (E_RNA) where: Base-Base interactions energy: -206.817 where: short stacking energy: -86.972 Base-Backbone interact. energy: 0.155 local terms energy: -104.782538 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -23.264 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -292.037062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.037062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.037062 (E_RNA) where: Base-Base interactions energy: -203.112 where: short stacking energy: -98.400 Base-Backbone interact. energy: -0.831 local terms energy: -88.094516 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -245.090981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.090981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.090981 (E_RNA) where: Base-Base interactions energy: -153.272 where: short stacking energy: -79.877 Base-Backbone interact. energy: -0.096 local terms energy: -91.722108 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -12.758 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -158.091752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.091752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.091752 (E_RNA) where: Base-Base interactions energy: -80.955 where: short stacking energy: -56.452 Base-Backbone interact. energy: -0.124 local terms energy: -77.012274 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -386.122060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.122060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.122060 (E_RNA) where: Base-Base interactions energy: -263.675 where: short stacking energy: -110.477 Base-Backbone interact. energy: 0.333 local terms energy: -122.779784 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -380.580083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.580083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.580083 (E_RNA) where: Base-Base interactions energy: -262.333 where: short stacking energy: -110.798 Base-Backbone interact. energy: -0.552 local terms energy: -117.695153 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -356.798704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.798704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.798704 (E_RNA) where: Base-Base interactions energy: -248.515 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.213 local terms energy: -108.070867 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -14.678 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -342.860008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.860008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.860008 (E_RNA) where: Base-Base interactions energy: -231.249 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.621 local terms energy: -110.990061 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -19.529 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -331.961584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.961584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.961584 (E_RNA) where: Base-Base interactions energy: -219.917 where: short stacking energy: -98.616 Base-Backbone interact. energy: -0.113 local terms energy: -111.931865 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -262.769613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.769613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.769613 (E_RNA) where: Base-Base interactions energy: -166.408 where: short stacking energy: -88.096 Base-Backbone interact. energy: -0.362 local terms energy: -95.999539 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -307.388466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.388466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.388466 (E_RNA) where: Base-Base interactions energy: -199.909 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.138 local terms energy: -107.341251 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -295.159726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.159726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.159726 (E_RNA) where: Base-Base interactions energy: -204.201 where: short stacking energy: -92.300 Base-Backbone interact. energy: 0.701 local terms energy: -91.659103 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -13.527 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: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -253.438767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.438767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.438767 (E_RNA) where: Base-Base interactions energy: -162.917 where: short stacking energy: -85.685 Base-Backbone interact. energy: -0.754 local terms energy: -89.767272 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -136.377421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.377421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.377421 (E_RNA) where: Base-Base interactions energy: -67.487 where: short stacking energy: -42.915 Base-Backbone interact. energy: -0.710 local terms energy: -68.180724 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -391.688429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.688429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.688429 (E_RNA) where: Base-Base interactions energy: -260.644 where: short stacking energy: -109.980 Base-Backbone interact. energy: -1.117 local terms energy: -129.927665 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -379.930713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.930713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.930713 (E_RNA) where: Base-Base interactions energy: -256.760 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.269 local terms energy: -122.901935 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -28.791 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -370.113963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.113963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.113963 (E_RNA) where: Base-Base interactions energy: -252.996 where: short stacking energy: -97.902 Base-Backbone interact. energy: 0.009 local terms energy: -117.127107 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -336.940131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.940131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.940131 (E_RNA) where: Base-Base interactions energy: -227.981 where: short stacking energy: -93.671 Base-Backbone interact. energy: -0.287 local terms energy: -108.672687 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -330.818442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.818442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.818442 (E_RNA) where: Base-Base interactions energy: -221.221 where: short stacking energy: -96.807 Base-Backbone interact. energy: -0.190 local terms energy: -109.407498 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -27.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -334.591208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.591208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.591208 (E_RNA) where: Base-Base interactions energy: -242.317 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.213 local terms energy: -92.061593 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -241.488422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.488422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.488422 (E_RNA) where: Base-Base interactions energy: -148.817 where: short stacking energy: -74.077 Base-Backbone interact. energy: -0.206 local terms energy: -92.465306 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -255.031983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.031983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.031983 (E_RNA) where: Base-Base interactions energy: -154.474 where: short stacking energy: -76.792 Base-Backbone interact. energy: -0.295 local terms energy: -100.263768 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -260.122610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.122610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.122610 (E_RNA) where: Base-Base interactions energy: -167.418 where: short stacking energy: -74.105 Base-Backbone interact. energy: 1.282 local terms energy: -93.987116 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -117.146463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.146463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.146463 (E_RNA) where: Base-Base interactions energy: -48.205 where: short stacking energy: -33.239 Base-Backbone interact. energy: 0.334 local terms energy: -69.275677 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -386.613288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.613288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613288 (E_RNA) where: Base-Base interactions energy: -262.967 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.217 local terms energy: -123.429328 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -387.906903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.906903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.906903 (E_RNA) where: Base-Base interactions energy: -268.506 where: short stacking energy: -116.327 Base-Backbone interact. energy: -0.246 local terms energy: -119.155060 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -31.544 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: 240 Temperature: 1.000000 Total energy: -359.940441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.940441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.940441 (E_RNA) where: Base-Base interactions energy: -251.886 where: short stacking energy: -105.331 Base-Backbone interact. energy: -0.095 local terms energy: -107.960022 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -29.160 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: 240 Temperature: 1.050000 Total energy: -341.654850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.654850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.654850 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -107.932 Base-Backbone interact. energy: -1.291 local terms energy: -104.899065 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -24.991 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -337.456544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.456544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.456544 (E_RNA) where: Base-Base interactions energy: -225.701 where: short stacking energy: -97.332 Base-Backbone interact. energy: -0.011 local terms energy: -111.744847 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -14.147 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -321.631751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.631751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.631751 (E_RNA) where: Base-Base interactions energy: -218.602 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.094 local terms energy: -102.936423 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -16.010 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: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -261.889195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.889195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.889195 (E_RNA) where: Base-Base interactions energy: -158.235 where: short stacking energy: -81.394 Base-Backbone interact. energy: -0.659 local terms energy: -102.995357 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -244.909118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.909118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.909118 (E_RNA) where: Base-Base interactions energy: -148.083 where: short stacking energy: -58.719 Base-Backbone interact. energy: -0.069 local terms energy: -96.756882 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -263.073159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.073159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.073159 (E_RNA) where: Base-Base interactions energy: -170.286 where: short stacking energy: -70.069 Base-Backbone interact. energy: -1.205 local terms energy: -91.582171 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -16.530 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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -112.413627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.413627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.413627 (E_RNA) where: Base-Base interactions energy: -63.014 where: short stacking energy: -21.270 Base-Backbone interact. energy: 2.310 local terms energy: -51.709360 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: 11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -389.010774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.010774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.010774 (E_RNA) where: Base-Base interactions energy: -269.858 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.170 local terms energy: -118.982822 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -14.382 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -377.491801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.491801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.491801 (E_RNA) where: Base-Base interactions energy: -262.495 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.623 local terms energy: -114.373660 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -16.486 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -371.259556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.259556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.259556 (E_RNA) where: Base-Base interactions energy: -252.684 where: short stacking energy: -101.666 Base-Backbone interact. energy: -0.638 local terms energy: -117.936654 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.737 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -333.674546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.674546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674546 (E_RNA) where: Base-Base interactions energy: -226.293 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.353 local terms energy: -107.028444 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -21.827 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -329.116548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.116548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.116548 (E_RNA) where: Base-Base interactions energy: -222.405 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.032 local terms energy: -106.679789 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -15.574 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -326.674771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.674771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674771 (E_RNA) where: Base-Base interactions energy: -225.408 where: short stacking energy: -93.798 Base-Backbone interact. energy: 0.048 local terms energy: -101.315169 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -264.795124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.795124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.795124 (E_RNA) where: Base-Base interactions energy: -173.733 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.043 local terms energy: -91.018853 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -271.772008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.772008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.772008 (E_RNA) where: Base-Base interactions energy: -165.021 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.135 local terms energy: -106.615700 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -223.404043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.404043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.404043 (E_RNA) where: Base-Base interactions energy: -136.863 where: short stacking energy: -64.219 Base-Backbone interact. energy: -1.150 local terms energy: -85.390677 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -123.086956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.086956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.086956 (E_RNA) where: Base-Base interactions energy: -56.200 where: short stacking energy: -33.607 Base-Backbone interact. energy: -0.403 local terms energy: -66.484119 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -378.371913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.371913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.371913 (E_RNA) where: Base-Base interactions energy: -260.567 where: short stacking energy: -114.105 Base-Backbone interact. energy: 0.625 local terms energy: -118.429915 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -29.876 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -376.884639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.884639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.884639 (E_RNA) where: Base-Base interactions energy: -260.092 where: short stacking energy: -105.229 Base-Backbone interact. energy: -0.061 local terms energy: -116.730907 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -32.299 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -369.307350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.307350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.307350 (E_RNA) where: Base-Base interactions energy: -267.066 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.647 local terms energy: -101.594050 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -12.466 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -334.396115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.396115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.396115 (E_RNA) where: Base-Base interactions energy: -222.533 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.073 local terms energy: -111.789420 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -340.551675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.551675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.551675 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -103.450 Base-Backbone interact. energy: -0.109 local terms energy: -99.904919 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -14.958 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: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -306.780784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.780784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.780784 (E_RNA) where: Base-Base interactions energy: -212.504 where: short stacking energy: -82.536 Base-Backbone interact. energy: -0.711 local terms energy: -93.565960 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -16.996 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -265.027796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.027796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.027796 (E_RNA) where: Base-Base interactions energy: -166.663 where: short stacking energy: -90.519 Base-Backbone interact. energy: -0.127 local terms energy: -98.237351 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -31.351 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -256.729657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.729657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.729657 (E_RNA) where: Base-Base interactions energy: -171.155 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.115 local terms energy: -85.460508 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -222.437221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.437221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.437221 (E_RNA) where: Base-Base interactions energy: -136.736 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.472 local terms energy: -85.229652 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.127 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: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -149.134953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.134953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.134953 (E_RNA) where: Base-Base interactions energy: -64.198 where: short stacking energy: -30.577 Base-Backbone interact. energy: -2.406 local terms energy: -82.530172 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -375.466794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.466794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.466794 (E_RNA) where: Base-Base interactions energy: -261.656 where: short stacking energy: -106.747 Base-Backbone interact. energy: -1.339 local terms energy: -112.471897 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -380.846084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.846084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.846084 (E_RNA) where: Base-Base interactions energy: -262.866 where: short stacking energy: -111.593 Base-Backbone interact. energy: -2.420 local terms energy: -115.560030 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -369.400346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.400346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.400346 (E_RNA) where: Base-Base interactions energy: -254.867 where: short stacking energy: -99.260 Base-Backbone interact. energy: -0.774 local terms energy: -113.759526 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -16.873 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: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -334.978187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.978187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.978187 (E_RNA) where: Base-Base interactions energy: -222.805 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.252 local terms energy: -111.921621 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -16.149 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -332.746822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.746822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.746822 (E_RNA) where: Base-Base interactions energy: -225.451 where: short stacking energy: -96.718 Base-Backbone interact. energy: -0.045 local terms energy: -107.250897 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -315.938454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.938454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.938454 (E_RNA) where: Base-Base interactions energy: -217.121 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.411 local terms energy: -98.406497 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -254.463254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.463254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.463254 (E_RNA) where: Base-Base interactions energy: -161.576 where: short stacking energy: -77.134 Base-Backbone interact. energy: -0.803 local terms energy: -92.083744 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -275.034756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.034756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.034756 (E_RNA) where: Base-Base interactions energy: -178.065 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.428 local terms energy: -96.540996 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -238.082355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.082355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.082355 (E_RNA) where: Base-Base interactions energy: -144.111 where: short stacking energy: -68.185 Base-Backbone interact. energy: 0.679 local terms energy: -94.650450 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -142.472026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.472026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.472026 (E_RNA) where: Base-Base interactions energy: -79.590 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.780 local terms energy: -62.102779 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -1.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -385.225130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.225130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.225130 (E_RNA) where: Base-Base interactions energy: -264.388 where: short stacking energy: -111.793 Base-Backbone interact. energy: -0.337 local terms energy: -120.500651 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -28.481 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: 244 Temperature: 0.950000 Total energy: -379.373459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.373459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.373459 (E_RNA) where: Base-Base interactions energy: -256.551 where: short stacking energy: -111.168 Base-Backbone interact. energy: -1.439 local terms energy: -121.383246 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -363.420056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.420056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.420056 (E_RNA) where: Base-Base interactions energy: -248.341 where: short stacking energy: -95.614 Base-Backbone interact. energy: -0.999 local terms energy: -114.080137 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -342.192116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.192116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.192116 (E_RNA) where: Base-Base interactions energy: -230.585 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.510 local terms energy: -111.096515 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -321.909871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.909871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.909871 (E_RNA) where: Base-Base interactions energy: -213.792 where: short stacking energy: -95.370 Base-Backbone interact. energy: -0.433 local terms energy: -107.685563 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -313.299274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.299274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.299274 (E_RNA) where: Base-Base interactions energy: -213.215 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.157 local terms energy: -99.927238 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -275.798558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.798558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.798558 (E_RNA) where: Base-Base interactions energy: -173.186 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.154 local terms energy: -102.458296 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -268.456595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.456595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.456595 (E_RNA) where: Base-Base interactions energy: -168.615 where: short stacking energy: -74.242 Base-Backbone interact. energy: 0.315 local terms energy: -100.156766 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -249.336996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.336996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.336996 (E_RNA) where: Base-Base interactions energy: -156.032 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.781 local terms energy: -92.524028 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -108.653720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.653720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.653720 (E_RNA) where: Base-Base interactions energy: -42.688 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.238 local terms energy: -65.728142 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -383.083922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.083922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.083922 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -111.668 Base-Backbone interact. energy: -0.356 local terms energy: -118.620370 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -27.750 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -378.226574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.226574 (E_RNA) where: Base-Base interactions energy: -263.639 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.118 local terms energy: -114.469198 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -8.193 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -363.932268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.932268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.932268 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -96.028 Base-Backbone interact. energy: -0.120 local terms energy: -113.979784 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.173 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -343.322340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.322340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.322340 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -102.569 Base-Backbone interact. energy: -0.133 local terms energy: -111.550919 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -313.319113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.319113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.319113 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -90.862 Base-Backbone interact. energy: -1.037 local terms energy: -101.126188 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -320.840332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.840332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.840332 (E_RNA) where: Base-Base interactions energy: -219.565 where: short stacking energy: -98.756 Base-Backbone interact. energy: 1.994 local terms energy: -103.268989 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -259.421631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.421631 (E_RNA) where: Base-Base interactions energy: -166.535 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.848 local terms energy: -92.038521 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -252.799072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.799072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.799072 (E_RNA) where: Base-Base interactions energy: -165.908 where: short stacking energy: -81.708 Base-Backbone interact. energy: -0.867 local terms energy: -86.024530 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -16.393 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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -241.361376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.361376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.361376 (E_RNA) where: Base-Base interactions energy: -146.335 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.690 local terms energy: -94.336748 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -13.634 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -103.802809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.802809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.802809 (E_RNA) where: Base-Base interactions energy: -28.624 where: short stacking energy: -25.934 Base-Backbone interact. energy: -0.241 local terms energy: -74.937553 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -380.853939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.853939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.853939 (E_RNA) where: Base-Base interactions energy: -269.322 where: short stacking energy: -102.031 Base-Backbone interact. energy: -0.883 local terms energy: -110.648283 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -23.751 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -374.780177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.780177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.780177 (E_RNA) where: Base-Base interactions energy: -257.462 where: short stacking energy: -112.033 Base-Backbone interact. energy: -0.927 local terms energy: -116.390899 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -32.265 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: 246 Temperature: 1.000000 Total energy: -362.174059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.174059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.174059 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -99.111 Base-Backbone interact. energy: -0.357 local terms energy: -103.464625 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -338.848432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.848432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.848432 (E_RNA) where: Base-Base interactions energy: -229.051 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.698 local terms energy: -109.098895 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.512 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: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -319.799240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.799240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.799240 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -89.997 Base-Backbone interact. energy: -0.250 local terms energy: -106.661548 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -313.544014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.544014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.544014 (E_RNA) where: Base-Base interactions energy: -202.263 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.161 local terms energy: -111.120032 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -24.283 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -265.278662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.278662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.278662 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.002 local terms energy: -98.319109 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -261.120453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.120453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.120453 (E_RNA) where: Base-Base interactions energy: -164.973 where: short stacking energy: -76.547 Base-Backbone interact. energy: -0.622 local terms energy: -95.525631 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -258.985821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.985821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.985821 (E_RNA) where: Base-Base interactions energy: -162.028 where: short stacking energy: -79.075 Base-Backbone interact. energy: -0.280 local terms energy: -96.677686 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -14.342 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -123.072150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.072150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.072150 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -39.690 Base-Backbone interact. energy: -0.176 local terms energy: -82.673920 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -4.757 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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -386.489085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.489085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.489085 (E_RNA) where: Base-Base interactions energy: -263.022 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.773 local terms energy: -122.694673 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -32.173 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -385.659332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.659332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.659332 (E_RNA) where: Base-Base interactions energy: -271.648 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.177 local terms energy: -113.834679 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -356.477525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.477525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.477525 (E_RNA) where: Base-Base interactions energy: -245.248 where: short stacking energy: -100.988 Base-Backbone interact. energy: -0.162 local terms energy: -111.066700 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -353.362982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.362982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.362982 (E_RNA) where: Base-Base interactions energy: -231.799 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.202 local terms energy: -121.362347 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -19.812 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -335.786750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.786750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.786750 (E_RNA) where: Base-Base interactions energy: -224.674 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.323 local terms energy: -110.789519 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.653 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: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -333.850474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.850474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.850474 (E_RNA) where: Base-Base interactions energy: -223.678 where: short stacking energy: -105.255 Base-Backbone interact. energy: 0.069 local terms energy: -110.241046 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -15.676 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -257.830830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.830830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.830830 (E_RNA) where: Base-Base interactions energy: -162.350 where: short stacking energy: -83.099 Base-Backbone interact. energy: -0.231 local terms energy: -95.249923 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -13.790 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: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -259.876629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.876629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.876629 (E_RNA) where: Base-Base interactions energy: -162.328 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.372 local terms energy: -97.176642 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -20.376 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -251.763326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.763326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.763326 (E_RNA) where: Base-Base interactions energy: -161.627 where: short stacking energy: -85.576 Base-Backbone interact. energy: -0.215 local terms energy: -89.921081 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -19.184 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -104.535300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.535300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.535300 (E_RNA) where: Base-Base interactions energy: -44.353 where: short stacking energy: -41.395 Base-Backbone interact. energy: 0.343 local terms energy: -60.524756 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: 4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -390.384768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.384768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.384768 (E_RNA) where: Base-Base interactions energy: -263.961 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.368 local terms energy: -126.055904 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -34.137 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -375.608970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.608970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.608970 (E_RNA) where: Base-Base interactions energy: -264.330 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.202 local terms energy: -111.076701 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -30.717 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -342.342309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.342309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.342309 (E_RNA) where: Base-Base interactions energy: -225.040 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.096 local terms energy: -117.205690 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -31.162 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -351.253070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.253070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.253070 (E_RNA) where: Base-Base interactions energy: -247.534 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.114 local terms energy: -103.605622 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -334.506543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.506543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.506543 (E_RNA) where: Base-Base interactions energy: -224.078 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.120 local terms energy: -110.308907 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -339.056836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.056836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.056836 (E_RNA) where: Base-Base interactions energy: -227.140 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.159 local terms energy: -111.757753 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -29.981 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -254.447579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.447579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.447579 (E_RNA) where: Base-Base interactions energy: -166.952 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.098 local terms energy: -87.397597 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -24.758 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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -231.496354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.496354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.496354 (E_RNA) where: Base-Base interactions energy: -154.709 where: short stacking energy: -69.619 Base-Backbone interact. energy: -0.710 local terms energy: -76.076773 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -265.584994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.584994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.584994 (E_RNA) where: Base-Base interactions energy: -164.586 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.087 local terms energy: -100.911673 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -115.633274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.633274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.633274 (E_RNA) where: Base-Base interactions energy: -48.606 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.207 local terms energy: -66.820760 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -388.294356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.294356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.294356 (E_RNA) where: Base-Base interactions energy: -265.860 where: short stacking energy: -112.578 Base-Backbone interact. energy: 0.631 local terms energy: -123.065567 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -379.965868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.965868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.965868 (E_RNA) where: Base-Base interactions energy: -258.375 where: short stacking energy: -111.479 Base-Backbone interact. energy: -0.286 local terms energy: -121.305608 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -338.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.915126 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -103.352 Base-Backbone interact. energy: 1.625 local terms energy: -108.337148 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -22.814 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: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -360.883632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.883632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.883632 (E_RNA) where: Base-Base interactions energy: -244.164 where: short stacking energy: -93.418 Base-Backbone interact. energy: -0.361 local terms energy: -116.358875 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -329.678911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.678911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.678911 (E_RNA) where: Base-Base interactions energy: -222.597 where: short stacking energy: -95.710 Base-Backbone interact. energy: 0.046 local terms energy: -107.127318 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -318.205187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.205187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.205187 (E_RNA) where: Base-Base interactions energy: -207.675 where: short stacking energy: -93.259 Base-Backbone interact. energy: 0.532 local terms energy: -111.062128 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -16.760 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -280.773809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.773809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.773809 (E_RNA) where: Base-Base interactions energy: -180.159 where: short stacking energy: -64.996 Base-Backbone interact. energy: 1.567 local terms energy: -102.181791 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -259.882038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.882038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.882038 (E_RNA) where: Base-Base interactions energy: -164.147 where: short stacking energy: -75.533 Base-Backbone interact. energy: 0.018 local terms energy: -95.753306 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -253.809665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.809665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.809665 (E_RNA) where: Base-Base interactions energy: -156.618 where: short stacking energy: -68.459 Base-Backbone interact. energy: -0.107 local terms energy: -97.084171 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -118.488803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.488803 (E_RNA) where: Base-Base interactions energy: -43.248 where: short stacking energy: -43.070 Base-Backbone interact. energy: -0.322 local terms energy: -74.918840 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -384.011475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.011475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.011475 (E_RNA) where: Base-Base interactions energy: -270.994 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.771 local terms energy: -112.246014 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -377.945267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.945267 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.441 local terms energy: -119.725783 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -362.429257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.429257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.429257 (E_RNA) where: Base-Base interactions energy: -248.022 where: short stacking energy: -107.787 Base-Backbone interact. energy: -0.513 local terms energy: -113.894691 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -336.428779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.428779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.428779 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -109.193 Base-Backbone interact. energy: 1.329 local terms energy: -106.999269 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -324.578518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.578518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.578518 (E_RNA) where: Base-Base interactions energy: -215.624 where: short stacking energy: -93.008 Base-Backbone interact. energy: -0.112 local terms energy: -108.842513 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -323.235153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.235153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.235153 (E_RNA) where: Base-Base interactions energy: -227.377 where: short stacking energy: -100.113 Base-Backbone interact. energy: 1.302 local terms energy: -97.159402 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -25.925 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -306.875147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.875147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.875147 (E_RNA) where: Base-Base interactions energy: -201.094 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.315 local terms energy: -105.465323 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -268.666711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.666711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.666711 (E_RNA) where: Base-Base interactions energy: -166.952 where: short stacking energy: -84.243 Base-Backbone interact. energy: -0.590 local terms energy: -101.124466 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -18.875 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: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -250.294609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.294609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.294609 (E_RNA) where: Base-Base interactions energy: -154.293 where: short stacking energy: -75.556 Base-Backbone interact. energy: -0.103 local terms energy: -95.898697 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -22.463 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: 250 Temperature: 1.350000 Total energy: -117.162555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.162555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.162555 (E_RNA) where: Base-Base interactions energy: -32.048 where: short stacking energy: -24.162 Base-Backbone interact. energy: -0.346 local terms energy: -84.768956 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -1.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -384.796321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.796321 (E_RNA) where: Base-Base interactions energy: -262.011 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.150 local terms energy: -122.635280 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -372.578509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.578509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.578509 (E_RNA) where: Base-Base interactions energy: -257.531 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.148 local terms energy: -114.899005 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -373.102726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.102726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.102726 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -105.946 Base-Backbone interact. energy: 0.043 local terms energy: -119.666790 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.568 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: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -334.557991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.557991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.557991 (E_RNA) where: Base-Base interactions energy: -219.663 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.229 local terms energy: -114.665455 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -24.166 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: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -319.738584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.738584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.738584 (E_RNA) where: Base-Base interactions energy: -224.604 where: short stacking energy: -95.065 Base-Backbone interact. energy: -0.277 local terms energy: -94.857867 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -15.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -307.694001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.694001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.694001 (E_RNA) where: Base-Base interactions energy: -209.313 where: short stacking energy: -86.995 Base-Backbone interact. energy: -0.692 local terms energy: -97.689380 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -17.854 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -318.834675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.834675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.834675 (E_RNA) where: Base-Base interactions energy: -216.829 where: short stacking energy: -93.891 Base-Backbone interact. energy: -0.627 local terms energy: -101.378762 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -259.133490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.133490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.133490 (E_RNA) where: Base-Base interactions energy: -169.568 where: short stacking energy: -77.079 Base-Backbone interact. energy: -0.516 local terms energy: -89.049717 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -16.807 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -231.570336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.570336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.570336 (E_RNA) where: Base-Base interactions energy: -147.602 where: short stacking energy: -80.055 Base-Backbone interact. energy: -0.825 local terms energy: -83.142699 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -112.436685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.436685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.436685 (E_RNA) where: Base-Base interactions energy: -47.805 where: short stacking energy: -47.130 Base-Backbone interact. energy: -0.091 local terms energy: -64.541231 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -3.427 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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -380.603861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.603861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.603861 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -108.115 Base-Backbone interact. energy: 0.064 local terms energy: -119.322856 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -380.674208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.674208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.674208 (E_RNA) where: Base-Base interactions energy: -270.843 where: short stacking energy: -107.914 Base-Backbone interact. energy: -0.311 local terms energy: -109.520718 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -28.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -365.545872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.545872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.545872 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -108.558 Base-Backbone interact. energy: -0.274 local terms energy: -104.628350 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -339.141392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.141392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.141392 (E_RNA) where: Base-Base interactions energy: -231.284 where: short stacking energy: -100.889 Base-Backbone interact. energy: -0.156 local terms energy: -107.701403 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -13.179 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: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -334.450147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.450147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.450147 (E_RNA) where: Base-Base interactions energy: -225.929 where: short stacking energy: -106.852 Base-Backbone interact. energy: -0.078 local terms energy: -108.442778 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -305.780299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.780299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.780299 (E_RNA) where: Base-Base interactions energy: -206.505 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.802 local terms energy: -98.473226 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -324.039860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.039860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.039860 (E_RNA) where: Base-Base interactions energy: -210.172 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.174 local terms energy: -113.694637 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -282.935288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.935288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.935288 (E_RNA) where: Base-Base interactions energy: -172.131 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.167 local terms energy: -110.636982 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -17.324 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: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -125.182372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.182372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.182372 (E_RNA) where: Base-Base interactions energy: -48.215 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.227 local terms energy: -76.740485 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -7.682 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -229.580185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.580185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.580185 (E_RNA) where: Base-Base interactions energy: -147.732 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.689 local terms energy: -81.158962 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -381.312436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.312436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.312436 (E_RNA) where: Base-Base interactions energy: -266.092 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.462 local terms energy: -114.758852 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -30.147 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: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -370.074414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.074414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.074414 (E_RNA) where: Base-Base interactions energy: -253.921 where: short stacking energy: -102.181 Base-Backbone interact. energy: -0.520 local terms energy: -115.633586 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -359.286240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.286240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.286240 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -96.171 Base-Backbone interact. energy: -0.288 local terms energy: -105.876562 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -26.753 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -339.076006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.076006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.076006 (E_RNA) where: Base-Base interactions energy: -226.922 where: short stacking energy: -111.060 Base-Backbone interact. energy: -0.075 local terms energy: -112.078454 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.731 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -324.758058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.758058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.758058 (E_RNA) where: Base-Base interactions energy: -214.148 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.022 local terms energy: -110.587867 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -322.277278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.277278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.277278 (E_RNA) where: Base-Base interactions energy: -216.943 where: short stacking energy: -88.408 Base-Backbone interact. energy: -0.801 local terms energy: -104.533085 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -317.421784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.421784 (E_RNA) where: Base-Base interactions energy: -210.509 where: short stacking energy: -90.869 Base-Backbone interact. energy: -0.803 local terms energy: -106.109981 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -12.642 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -284.404285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.404285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.404285 (E_RNA) where: Base-Base interactions energy: -183.875 where: short stacking energy: -92.110 Base-Backbone interact. energy: -0.026 local terms energy: -100.502991 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -125.678094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.678094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.678094 (E_RNA) where: Base-Base interactions energy: -57.631 where: short stacking energy: -47.140 Base-Backbone interact. energy: 0.398 local terms energy: -68.444833 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -5.988 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -201.664859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.664859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.664859 (E_RNA) where: Base-Base interactions energy: -130.640 where: short stacking energy: -66.956 Base-Backbone interact. energy: -0.601 local terms energy: -70.424082 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -384.084577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.084577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.084577 (E_RNA) where: Base-Base interactions energy: -268.955 where: short stacking energy: -118.079 Base-Backbone interact. energy: -0.108 local terms energy: -115.022163 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -373.571578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.571578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.571578 (E_RNA) where: Base-Base interactions energy: -262.554 where: short stacking energy: -106.313 Base-Backbone interact. energy: -0.203 local terms energy: -110.814394 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -13.666 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: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -346.650167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.650167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.650167 (E_RNA) where: Base-Base interactions energy: -230.904 where: short stacking energy: -103.727 Base-Backbone interact. energy: -0.090 local terms energy: -115.656130 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -27.307 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -354.894635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.894635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.894635 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -98.323 Base-Backbone interact. energy: 0.857 local terms energy: -107.811134 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -333.502733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.502733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.502733 (E_RNA) where: Base-Base interactions energy: -227.655 where: short stacking energy: -97.215 Base-Backbone interact. energy: 0.484 local terms energy: -106.331105 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -24.065 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: 254 Temperature: 1.150000 Total energy: -308.068599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.068599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.068599 (E_RNA) where: Base-Base interactions energy: -219.741 where: short stacking energy: -92.121 Base-Backbone interact. energy: -1.853 local terms energy: -86.474700 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -313.001092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.001092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.001092 (E_RNA) where: Base-Base interactions energy: -211.484 where: short stacking energy: -91.982 Base-Backbone interact. energy: 2.378 local terms energy: -103.895387 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -29.824 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: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -248.998779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.998779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.998779 (E_RNA) where: Base-Base interactions energy: -155.688 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.244 local terms energy: -93.066466 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -194.432945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.432945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.432945 (E_RNA) where: Base-Base interactions energy: -121.029 where: short stacking energy: -54.299 Base-Backbone interact. energy: -0.153 local terms energy: -73.250278 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -12.077 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -133.006095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.006095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.006095 (E_RNA) where: Base-Base interactions energy: -55.122 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.268 local terms energy: -77.615920 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -6.159 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -387.541884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.541884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.541884 (E_RNA) where: Base-Base interactions energy: -261.862 where: short stacking energy: -116.004 Base-Backbone interact. energy: -1.375 local terms energy: -124.305484 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -369.022103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.022103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.022103 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.036 local terms energy: -111.300652 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -28.333 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -346.277347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.277347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.277347 (E_RNA) where: Base-Base interactions energy: -227.179 where: short stacking energy: -100.781 Base-Backbone interact. energy: 0.070 local terms energy: -119.167961 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -376.819318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.819318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.819318 (E_RNA) where: Base-Base interactions energy: -267.766 where: short stacking energy: -104.748 Base-Backbone interact. energy: -0.344 local terms energy: -108.710020 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -332.108701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.108701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.108701 (E_RNA) where: Base-Base interactions energy: -224.184 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.849 local terms energy: -107.075368 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -16.630 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: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -327.308368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.308368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.308368 (E_RNA) where: Base-Base interactions energy: -221.192 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.274 local terms energy: -105.842000 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -315.513263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.513263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.513263 (E_RNA) where: Base-Base interactions energy: -222.886 where: short stacking energy: -94.537 Base-Backbone interact. energy: -1.260 local terms energy: -91.366578 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -18.146 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -220.460630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.460630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.460630 (E_RNA) where: Base-Base interactions energy: -130.469 where: short stacking energy: -56.502 Base-Backbone interact. energy: -0.240 local terms energy: -89.751644 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -10.064 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: 255 Temperature: 1.300000 Total energy: -252.812152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.812152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.812152 (E_RNA) where: Base-Base interactions energy: -152.926 where: short stacking energy: -77.885 Base-Backbone interact. energy: 0.577 local terms energy: -100.463052 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -115.421258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.421258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.421258 (E_RNA) where: Base-Base interactions energy: -50.909 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.591 local terms energy: -63.921190 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -375.186786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.186786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.186786 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.778 local terms energy: -121.340666 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -385.649668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.649668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.649668 (E_RNA) where: Base-Base interactions energy: -268.971 where: short stacking energy: -113.707 Base-Backbone interact. energy: -0.966 local terms energy: -115.713192 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -360.395694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.395694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.395694 (E_RNA) where: Base-Base interactions energy: -252.064 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.219 local terms energy: -108.111740 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -332.798503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.798503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.798503 (E_RNA) where: Base-Base interactions energy: -210.451 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.005 local terms energy: -122.342412 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -331.121118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.121118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.121118 (E_RNA) where: Base-Base interactions energy: -220.014 where: short stacking energy: -88.031 Base-Backbone interact. energy: 1.140 local terms energy: -112.246902 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -333.922685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.922685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.922685 (E_RNA) where: Base-Base interactions energy: -215.822 where: short stacking energy: -96.656 Base-Backbone interact. energy: -0.330 local terms energy: -117.771309 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -32.577 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: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -316.622019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.622019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.622019 (E_RNA) where: Base-Base interactions energy: -206.308 where: short stacking energy: -81.291 Base-Backbone interact. energy: -0.343 local terms energy: -109.971035 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -21.755 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -248.667718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.667718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.667718 (E_RNA) where: Base-Base interactions energy: -149.969 where: short stacking energy: -87.363 Base-Backbone interact. energy: -1.340 local terms energy: -97.358577 where: bonds (distance) C4'-P energy: -9.816 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -242.731247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.731247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.731247 (E_RNA) where: Base-Base interactions energy: -157.063 where: short stacking energy: -66.765 Base-Backbone interact. energy: -1.857 local terms energy: -83.811539 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -171.320847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.320847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.320847 (E_RNA) where: Base-Base interactions energy: -89.465 where: short stacking energy: -46.274 Base-Backbone interact. energy: -0.419 local terms energy: -81.437036 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -15.925 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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -370.844218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.844218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.844218 (E_RNA) where: Base-Base interactions energy: -256.613 where: short stacking energy: -102.544 Base-Backbone interact. energy: 1.128 local terms energy: -115.359258 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -20.627 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -383.870547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.870547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870547 (E_RNA) where: Base-Base interactions energy: -267.832 where: short stacking energy: -96.225 Base-Backbone interact. energy: -1.048 local terms energy: -114.990563 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -24.804 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -379.384133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.384133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.384133 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.325 local terms energy: -112.636054 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -31.449 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -341.931350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.931350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.931350 (E_RNA) where: Base-Base interactions energy: -231.801 where: short stacking energy: -103.589 Base-Backbone interact. energy: -0.114 local terms energy: -110.016922 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -334.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.804456 (E_RNA) where: Base-Base interactions energy: -225.819 where: short stacking energy: -109.465 Base-Backbone interact. energy: -0.013 local terms energy: -108.973077 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -334.208250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.208250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.208250 (E_RNA) where: Base-Base interactions energy: -218.503 where: short stacking energy: -100.268 Base-Backbone interact. energy: 2.720 local terms energy: -118.424958 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -30.654 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: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -318.013633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.013633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.013633 (E_RNA) where: Base-Base interactions energy: -207.263 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.838 local terms energy: -109.912536 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -29.481 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -245.338646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.338646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.338646 (E_RNA) where: Base-Base interactions energy: -154.015 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.208 local terms energy: -91.114983 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -209.653258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.653258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.653258 (E_RNA) where: Base-Base interactions energy: -130.125 where: short stacking energy: -65.706 Base-Backbone interact. energy: 1.581 local terms energy: -81.109770 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -152.884780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.884780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.884780 (E_RNA) where: Base-Base interactions energy: -75.899 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.190 local terms energy: -76.795411 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -374.814523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.814523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.814523 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -102.627 Base-Backbone interact. energy: -0.575 local terms energy: -112.686257 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -17.101 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: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -372.748938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.748938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.748938 (E_RNA) where: Base-Base interactions energy: -257.388 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.796 local terms energy: -114.564411 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -371.342829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.342829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.342829 (E_RNA) where: Base-Base interactions energy: -248.277 where: short stacking energy: -105.779 Base-Backbone interact. energy: -1.312 local terms energy: -121.753285 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -30.881 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -334.742711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.742711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.742711 (E_RNA) where: Base-Base interactions energy: -218.074 where: short stacking energy: -95.330 Base-Backbone interact. energy: -0.672 local terms energy: -115.996497 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.086 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -341.354365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.354365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.354365 (E_RNA) where: Base-Base interactions energy: -229.501 where: short stacking energy: -102.834 Base-Backbone interact. energy: -0.275 local terms energy: -111.578066 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -316.852149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.852149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.852149 (E_RNA) where: Base-Base interactions energy: -217.550 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.203 local terms energy: -99.098925 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -20.631 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -316.409852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.409852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.409852 (E_RNA) where: Base-Base interactions energy: -211.960 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.090 local terms energy: -104.359252 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -19.832 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: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -260.145960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.145960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.145960 (E_RNA) where: Base-Base interactions energy: -171.544 where: short stacking energy: -75.820 Base-Backbone interact. energy: 0.045 local terms energy: -88.647186 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -200.906256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.906256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.906256 (E_RNA) where: Base-Base interactions energy: -111.540 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.063 local terms energy: -89.304154 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -125.466543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.466543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.466543 (E_RNA) where: Base-Base interactions energy: -59.967 where: short stacking energy: -48.652 Base-Backbone interact. energy: -0.415 local terms energy: -65.085044 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -6.183 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -373.056710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.056710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.056710 (E_RNA) where: Base-Base interactions energy: -258.885 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.420 local terms energy: -113.751773 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -374.583539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.583539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.583539 (E_RNA) where: Base-Base interactions energy: -259.954 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.236 local terms energy: -114.393557 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -374.544681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.544681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.544681 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -96.930 Base-Backbone interact. energy: 0.583 local terms energy: -112.326114 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -18.817 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -347.583892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.583892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.583892 (E_RNA) where: Base-Base interactions energy: -225.751 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.229 local terms energy: -121.603985 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -331.916157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.916157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.916157 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -108.029 Base-Backbone interact. energy: -0.037 local terms energy: -113.454777 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -31.305 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -327.879485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.879485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.879485 (E_RNA) where: Base-Base interactions energy: -217.705 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.813 local terms energy: -109.361605 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -29.297 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -314.385705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385705 (E_RNA) where: Base-Base interactions energy: -201.814 where: short stacking energy: -83.432 Base-Backbone interact. energy: -0.168 local terms energy: -112.404065 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -26.044 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -221.695741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.695741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.695741 (E_RNA) where: Base-Base interactions energy: -124.932 where: short stacking energy: -72.615 Base-Backbone interact. energy: -0.042 local terms energy: -96.721281 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -267.651791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.651791 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -82.095 Base-Backbone interact. energy: -0.183 local terms energy: -92.346080 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -18.891 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: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -123.603415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.603415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.603415 (E_RNA) where: Base-Base interactions energy: -44.258 where: short stacking energy: -44.258 Base-Backbone interact. energy: -0.146 local terms energy: -79.199183 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -388.704685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.704685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.704685 (E_RNA) where: Base-Base interactions energy: -273.702 where: short stacking energy: -116.133 Base-Backbone interact. energy: 0.345 local terms energy: -115.347447 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -371.959835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.959835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.959835 (E_RNA) where: Base-Base interactions energy: -264.910 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.340 local terms energy: -106.710032 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -372.121703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.121703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.121703 (E_RNA) where: Base-Base interactions energy: -258.610 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.930 local terms energy: -112.581662 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -336.750886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.750886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.750886 (E_RNA) where: Base-Base interactions energy: -222.874 where: short stacking energy: -107.636 Base-Backbone interact. energy: -0.265 local terms energy: -113.611491 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -323.381605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.381605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.381605 (E_RNA) where: Base-Base interactions energy: -221.048 where: short stacking energy: -86.355 Base-Backbone interact. energy: -0.346 local terms energy: -101.987681 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -325.922759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.922759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.922759 (E_RNA) where: Base-Base interactions energy: -218.519 where: short stacking energy: -97.095 Base-Backbone interact. energy: 1.001 local terms energy: -108.404765 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -308.430597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.430597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.430597 (E_RNA) where: Base-Base interactions energy: -214.184 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.210 local terms energy: -94.036830 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -215.811767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.811767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.811767 (E_RNA) where: Base-Base interactions energy: -121.250 where: short stacking energy: -68.925 Base-Backbone interact. energy: -0.160 local terms energy: -94.401873 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -287.942711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.942711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.942711 (E_RNA) where: Base-Base interactions energy: -192.522 where: short stacking energy: -77.719 Base-Backbone interact. energy: 0.995 local terms energy: -96.415580 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -15.334 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -107.394144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.394144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.394144 (E_RNA) where: Base-Base interactions energy: -34.888 where: short stacking energy: -34.888 Base-Backbone interact. energy: 0.508 local terms energy: -73.014505 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: 3.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -378.620691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.620691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.620691 (E_RNA) where: Base-Base interactions energy: -263.930 where: short stacking energy: -104.322 Base-Backbone interact. energy: -0.299 local terms energy: -114.392529 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -364.693544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.693544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.693544 (E_RNA) where: Base-Base interactions energy: -256.698 where: short stacking energy: -94.628 Base-Backbone interact. energy: -0.003 local terms energy: -107.992809 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -18.700 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: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -373.261472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.261472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.261472 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -96.877 Base-Backbone interact. energy: -1.238 local terms energy: -114.161663 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -337.889807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.889807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.889807 (E_RNA) where: Base-Base interactions energy: -227.400 where: short stacking energy: -101.736 Base-Backbone interact. energy: -0.734 local terms energy: -109.755908 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -316.748420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.748420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.748420 (E_RNA) where: Base-Base interactions energy: -211.437 where: short stacking energy: -82.530 Base-Backbone interact. energy: -0.764 local terms energy: -104.547107 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -15.857 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -318.004436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.004436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.004436 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.152 local terms energy: -117.110540 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -297.547921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.547921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.547921 (E_RNA) where: Base-Base interactions energy: -204.057 where: short stacking energy: -91.289 Base-Backbone interact. energy: 1.178 local terms energy: -94.669202 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -299.959460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.959460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.959460 (E_RNA) where: Base-Base interactions energy: -204.069 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.401 local terms energy: -95.489480 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -200.285323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.285323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.285323 (E_RNA) where: Base-Base interactions energy: -121.721 where: short stacking energy: -62.254 Base-Backbone interact. energy: -1.016 local terms energy: -77.547823 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -115.872722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.872722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.872722 (E_RNA) where: Base-Base interactions energy: -35.908 where: short stacking energy: -35.336 Base-Backbone interact. energy: -0.038 local terms energy: -79.926463 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -389.456920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.456920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.456920 (E_RNA) where: Base-Base interactions energy: -271.869 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.687 local terms energy: -116.901355 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -373.373424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.373424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373424 (E_RNA) where: Base-Base interactions energy: -257.217 where: short stacking energy: -106.841 Base-Backbone interact. energy: -0.294 local terms energy: -115.862286 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -370.212771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.212771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.212771 (E_RNA) where: Base-Base interactions energy: -264.498 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.326 local terms energy: -105.388948 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -343.229381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.229381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.229381 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -106.333 Base-Backbone interact. energy: -0.299 local terms energy: -111.778984 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -324.527601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.527601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.527601 (E_RNA) where: Base-Base interactions energy: -218.420 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.843 local terms energy: -105.264356 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -24.154 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -307.865321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.865321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.865321 (E_RNA) where: Base-Base interactions energy: -205.481 where: short stacking energy: -95.020 Base-Backbone interact. energy: -0.086 local terms energy: -102.298245 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -12.976 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -283.842607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.842607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.842607 (E_RNA) where: Base-Base interactions energy: -182.634 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.760 local terms energy: -100.448646 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -20.849 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -294.293151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.293151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.293151 (E_RNA) where: Base-Base interactions energy: -193.775 where: short stacking energy: -83.109 Base-Backbone interact. energy: -0.587 local terms energy: -99.931019 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -230.001695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.001695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.001695 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.477 local terms energy: -84.130183 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -15.756 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -122.255934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.255934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.255934 (E_RNA) where: Base-Base interactions energy: -47.220 where: short stacking energy: -47.220 Base-Backbone interact. energy: -0.955 local terms energy: -74.081709 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -370.122852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.122852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.122852 (E_RNA) where: Base-Base interactions energy: -257.891 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.600 local terms energy: -111.631085 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -17.845 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: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -371.454282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.454282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454282 (E_RNA) where: Base-Base interactions energy: -266.605 where: short stacking energy: -103.320 Base-Backbone interact. energy: -0.302 local terms energy: -104.547306 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -23.769 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: 263 Temperature: 1.000000 Total energy: -376.459142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.459142 (E_RNA) where: Base-Base interactions energy: -256.813 where: short stacking energy: -107.847 Base-Backbone interact. energy: -0.189 local terms energy: -119.457638 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -354.034584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.034584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.034584 (E_RNA) where: Base-Base interactions energy: -250.471 where: short stacking energy: -102.200 Base-Backbone interact. energy: -0.236 local terms energy: -103.327273 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -26.242 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: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -329.795181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.795181 (E_RNA) where: Base-Base interactions energy: -225.983 where: short stacking energy: -93.936 Base-Backbone interact. energy: 1.278 local terms energy: -105.091018 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -13.623 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: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -328.434544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.434544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.434544 (E_RNA) where: Base-Base interactions energy: -223.485 where: short stacking energy: -93.541 Base-Backbone interact. energy: -0.157 local terms energy: -104.792749 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -23.757 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -305.169941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.169941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.169941 (E_RNA) where: Base-Base interactions energy: -200.055 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.087 local terms energy: -105.027878 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -294.360640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.360640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.360640 (E_RNA) where: Base-Base interactions energy: -185.794 where: short stacking energy: -80.026 Base-Backbone interact. energy: -0.753 local terms energy: -107.813794 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -249.970852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.970852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.970852 (E_RNA) where: Base-Base interactions energy: -153.198 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.160 local terms energy: -96.613473 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -116.072516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.072516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.072516 (E_RNA) where: Base-Base interactions energy: -56.263 where: short stacking energy: -39.910 Base-Backbone interact. energy: -0.565 local terms energy: -59.244641 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -390.915152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.915152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.915152 (E_RNA) where: Base-Base interactions energy: -270.872 where: short stacking energy: -102.998 Base-Backbone interact. energy: -1.556 local terms energy: -118.486270 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -370.248876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.248876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.248876 (E_RNA) where: Base-Base interactions energy: -257.628 where: short stacking energy: -100.515 Base-Backbone interact. energy: -0.421 local terms energy: -112.199400 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -16.421 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -374.965817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.965817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.965817 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.457 local terms energy: -117.878690 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -343.005133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.005133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.005133 (E_RNA) where: Base-Base interactions energy: -238.112 where: short stacking energy: -115.599 Base-Backbone interact. energy: 2.259 local terms energy: -107.153014 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -320.766796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.766796 (E_RNA) where: Base-Base interactions energy: -223.959 where: short stacking energy: -96.179 Base-Backbone interact. energy: -1.093 local terms energy: -95.715104 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.250 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -312.554354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.554354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.554354 (E_RNA) where: Base-Base interactions energy: -212.380 where: short stacking energy: -90.802 Base-Backbone interact. energy: -0.298 local terms energy: -99.876126 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -311.157251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.157251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.157251 (E_RNA) where: Base-Base interactions energy: -216.837 where: short stacking energy: -81.527 Base-Backbone interact. energy: 0.438 local terms energy: -94.758280 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -22.407 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -306.800410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.800410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.800410 (E_RNA) where: Base-Base interactions energy: -202.631 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.728 local terms energy: -103.441735 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -241.996976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.996976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.996976 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -74.324 Base-Backbone interact. energy: -0.327 local terms energy: -85.347005 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -110.232610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.232610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.232610 (E_RNA) where: Base-Base interactions energy: -43.302 where: short stacking energy: -29.377 Base-Backbone interact. energy: -0.515 local terms energy: -66.415109 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: 3.872 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: 265 Temperature: 0.900000 Total energy: -380.755247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.755247 (E_RNA) where: Base-Base interactions energy: -271.178 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.447 local terms energy: -109.130701 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -384.159442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.159442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.159442 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.197 local terms energy: -128.336694 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -362.316753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.316753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.316753 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.127 local terms energy: -113.496866 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -17.029 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -351.216784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.216784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.216784 (E_RNA) where: Base-Base interactions energy: -235.836 where: short stacking energy: -111.264 Base-Backbone interact. energy: -0.026 local terms energy: -115.354243 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -27.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -334.134351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.134351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.134351 (E_RNA) where: Base-Base interactions energy: -227.348 where: short stacking energy: -90.444 Base-Backbone interact. energy: -0.093 local terms energy: -106.693368 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -321.381991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.381991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.381991 (E_RNA) where: Base-Base interactions energy: -216.989 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.314 local terms energy: -104.078596 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -11.905 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -311.738468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.738468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.738468 (E_RNA) where: Base-Base interactions energy: -215.340 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.379 local terms energy: -96.019768 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -16.811 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -303.371177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.371177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.371177 (E_RNA) where: Base-Base interactions energy: -198.922 where: short stacking energy: -85.119 Base-Backbone interact. energy: -0.273 local terms energy: -104.175459 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -22.089 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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -228.914931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.914931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.914931 (E_RNA) where: Base-Base interactions energy: -134.216 where: short stacking energy: -61.236 Base-Backbone interact. energy: -0.963 local terms energy: -93.736596 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -19.896 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -119.767251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.767251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.767251 (E_RNA) where: Base-Base interactions energy: -44.896 where: short stacking energy: -34.066 Base-Backbone interact. energy: -1.677 local terms energy: -73.194335 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -377.385095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.385095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.385095 (E_RNA) where: Base-Base interactions energy: -254.264 where: short stacking energy: -105.444 Base-Backbone interact. energy: 2.355 local terms energy: -125.476207 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -378.297673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.297673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.297673 (E_RNA) where: Base-Base interactions energy: -263.101 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.456 local terms energy: -114.741081 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -22.091 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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -334.513102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.513102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.513102 (E_RNA) where: Base-Base interactions energy: -232.171 where: short stacking energy: -101.296 Base-Backbone interact. energy: -0.260 local terms energy: -102.081947 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -25.831 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -353.315455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.315455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.315455 (E_RNA) where: Base-Base interactions energy: -256.670 where: short stacking energy: -98.089 Base-Backbone interact. energy: -0.537 local terms energy: -96.108220 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -339.191711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.191711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.191711 (E_RNA) where: Base-Base interactions energy: -228.050 where: short stacking energy: -89.394 Base-Backbone interact. energy: 0.954 local terms energy: -112.094790 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -307.118843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.118843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.118843 (E_RNA) where: Base-Base interactions energy: -206.244 where: short stacking energy: -78.737 Base-Backbone interact. energy: 0.205 local terms energy: -101.079561 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -279.233922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.233922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.233922 (E_RNA) where: Base-Base interactions energy: -181.890 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.106 local terms energy: -97.238038 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -301.126717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.126717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.126717 (E_RNA) where: Base-Base interactions energy: -196.914 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.080 local terms energy: -104.132190 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -277.514889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.514889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.514889 (E_RNA) where: Base-Base interactions energy: -177.900 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.042 local terms energy: -99.573093 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -9.936 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: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -116.956371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.956371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.956371 (E_RNA) where: Base-Base interactions energy: -39.752 where: short stacking energy: -37.812 Base-Backbone interact. energy: -0.149 local terms energy: -77.055501 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -8.991 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -384.658871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.658871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.658871 (E_RNA) where: Base-Base interactions energy: -265.674 where: short stacking energy: -116.266 Base-Backbone interact. energy: 0.636 local terms energy: -119.621362 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -379.555602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.555602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.555602 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -100.595 Base-Backbone interact. energy: -0.207 local terms energy: -115.887487 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -25.626 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -345.764336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.764336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.764336 (E_RNA) where: Base-Base interactions energy: -229.136 where: short stacking energy: -102.599 Base-Backbone interact. energy: -0.324 local terms energy: -116.304452 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -26.646 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: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -356.886273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.886273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.886273 (E_RNA) where: Base-Base interactions energy: -258.380 where: short stacking energy: -101.417 Base-Backbone interact. energy: -0.235 local terms energy: -98.272173 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -23.312 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -338.605471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.605471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.605471 (E_RNA) where: Base-Base interactions energy: -233.010 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.198 local terms energy: -105.397607 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -25.069 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: 267 Temperature: 1.150000 Total energy: -318.408851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.408851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.408851 (E_RNA) where: Base-Base interactions energy: -218.610 where: short stacking energy: -85.002 Base-Backbone interact. energy: 0.768 local terms energy: -100.566283 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -13.442 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -262.644064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.644064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.644064 (E_RNA) where: Base-Base interactions energy: -158.596 where: short stacking energy: -76.185 Base-Backbone interact. energy: -1.192 local terms energy: -102.856171 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -15.851 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -298.378345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.378345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378345 (E_RNA) where: Base-Base interactions energy: -204.130 where: short stacking energy: -80.322 Base-Backbone interact. energy: 2.381 local terms energy: -96.629109 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -259.625549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.625549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.625549 (E_RNA) where: Base-Base interactions energy: -161.263 where: short stacking energy: -77.451 Base-Backbone interact. energy: -0.412 local terms energy: -97.950074 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -19.391 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: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -128.868998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.868998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.868998 (E_RNA) where: Base-Base interactions energy: -54.007 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.478 local terms energy: -74.383805 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -6.435 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -374.167438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.167438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.167438 (E_RNA) where: Base-Base interactions energy: -261.475 where: short stacking energy: -100.042 Base-Backbone interact. energy: -0.277 local terms energy: -112.415426 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -17.591 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -372.022444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.022444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.022444 (E_RNA) where: Base-Base interactions energy: -255.769 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.205 local terms energy: -116.048442 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -25.630 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -361.019965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.019965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.019965 (E_RNA) where: Base-Base interactions energy: -241.187 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.591 local terms energy: -119.241625 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -13.972 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -346.891326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.891326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891326 (E_RNA) where: Base-Base interactions energy: -236.789 where: short stacking energy: -108.524 Base-Backbone interact. energy: -0.161 local terms energy: -109.941423 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -29.817 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -325.561533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.561533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.561533 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -93.852 Base-Backbone interact. energy: -0.503 local terms energy: -107.405021 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -337.024299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.024299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.024299 (E_RNA) where: Base-Base interactions energy: -235.473 where: short stacking energy: -93.045 Base-Backbone interact. energy: 0.924 local terms energy: -102.475187 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -24.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -307.725677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.725677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.725677 (E_RNA) where: Base-Base interactions energy: -209.339 where: short stacking energy: -87.508 Base-Backbone interact. energy: -0.233 local terms energy: -98.154020 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -19.555 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -250.969189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.969189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.969189 (E_RNA) where: Base-Base interactions energy: -163.490 where: short stacking energy: -70.435 Base-Backbone interact. energy: 1.004 local terms energy: -88.482703 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -236.518167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.518167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.518167 (E_RNA) where: Base-Base interactions energy: -157.728 where: short stacking energy: -85.433 Base-Backbone interact. energy: 0.499 local terms energy: -79.289817 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -4.316 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -120.603640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.603640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.603640 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -37.797 Base-Backbone interact. energy: -0.817 local terms energy: -70.551300 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -383.207184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.207184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.207184 (E_RNA) where: Base-Base interactions energy: -267.451 where: short stacking energy: -101.647 Base-Backbone interact. energy: -0.828 local terms energy: -114.927854 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -22.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -356.112056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.112056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.112056 (E_RNA) where: Base-Base interactions energy: -237.111 where: short stacking energy: -91.880 Base-Backbone interact. energy: -1.809 local terms energy: -117.191449 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -18.514 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -368.236050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.236050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.236050 (E_RNA) where: Base-Base interactions energy: -263.743 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.133 local terms energy: -104.361021 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -340.027094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.027094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.027094 (E_RNA) where: Base-Base interactions energy: -229.627 where: short stacking energy: -99.078 Base-Backbone interact. energy: -1.283 local terms energy: -109.117711 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -328.053403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.053403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.053403 (E_RNA) where: Base-Base interactions energy: -215.719 where: short stacking energy: -91.740 Base-Backbone interact. energy: -0.099 local terms energy: -112.236192 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -330.622721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.622721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.622721 (E_RNA) where: Base-Base interactions energy: -224.682 where: short stacking energy: -104.772 Base-Backbone interact. energy: -1.564 local terms energy: -104.376597 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -16.946 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -303.519171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.519171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.519171 (E_RNA) where: Base-Base interactions energy: -196.191 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.181 local terms energy: -107.147814 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -249.360734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.360734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.360734 (E_RNA) where: Base-Base interactions energy: -157.935 where: short stacking energy: -81.336 Base-Backbone interact. energy: -0.084 local terms energy: -91.341732 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -12.698 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -240.440108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.440108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.440108 (E_RNA) where: Base-Base interactions energy: -147.717 where: short stacking energy: -62.346 Base-Backbone interact. energy: -1.189 local terms energy: -91.534458 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -9.165 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: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -114.315667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.315667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.315667 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -37.387 Base-Backbone interact. energy: -0.310 local terms energy: -76.618708 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -388.264499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.264499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.264499 (E_RNA) where: Base-Base interactions energy: -274.413 where: short stacking energy: -104.037 Base-Backbone interact. energy: 0.532 local terms energy: -114.382815 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -371.558286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.558286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.558286 (E_RNA) where: Base-Base interactions energy: -254.501 where: short stacking energy: -91.017 Base-Backbone interact. energy: -1.191 local terms energy: -115.865415 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -359.707036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.707036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.707036 (E_RNA) where: Base-Base interactions energy: -243.500 where: short stacking energy: -113.778 Base-Backbone interact. energy: 0.816 local terms energy: -117.022272 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -32.803 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -352.029583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.029583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.029583 (E_RNA) where: Base-Base interactions energy: -247.969 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.688 local terms energy: -103.373422 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -26.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -330.454472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.454472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.454472 (E_RNA) where: Base-Base interactions energy: -218.512 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.148 local terms energy: -111.794988 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.631 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: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -330.172326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.172326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.172326 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -102.512 Base-Backbone interact. energy: -0.492 local terms energy: -106.368820 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -301.907390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.907390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.907390 (E_RNA) where: Base-Base interactions energy: -208.400 where: short stacking energy: -86.695 Base-Backbone interact. energy: -0.074 local terms energy: -93.432803 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -255.684105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.684105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.684105 (E_RNA) where: Base-Base interactions energy: -157.571 where: short stacking energy: -77.945 Base-Backbone interact. energy: -0.608 local terms energy: -97.505328 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -238.253246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.253246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.253246 (E_RNA) where: Base-Base interactions energy: -142.817 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.760 local terms energy: -94.676774 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -13.746 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -112.821128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.821128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.821128 (E_RNA) where: Base-Base interactions energy: -43.400 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.105 local terms energy: -69.316974 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -378.244150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.244150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.244150 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -106.278 Base-Backbone interact. energy: -0.283 local terms energy: -108.140607 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -26.747 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: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -380.124444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.124444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.124444 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -106.102 Base-Backbone interact. energy: -0.449 local terms energy: -110.157196 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -27.330 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -353.685204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.685204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.685204 (E_RNA) where: Base-Base interactions energy: -237.847 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.285 local terms energy: -115.553915 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -347.527336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.527336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.527336 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.453 local terms energy: -114.077334 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -29.469 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: 271 Temperature: 1.100000 Total energy: -355.975146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.975146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.975146 (E_RNA) where: Base-Base interactions energy: -247.310 where: short stacking energy: -98.826 Base-Backbone interact. energy: -0.402 local terms energy: -108.262515 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -29.905 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -316.996893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.996893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.996893 (E_RNA) where: Base-Base interactions energy: -220.257 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.008 local terms energy: -96.732135 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -17.824 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: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -315.592616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.592616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.592616 (E_RNA) where: Base-Base interactions energy: -218.734 where: short stacking energy: -96.171 Base-Backbone interact. energy: 1.751 local terms energy: -98.609077 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -249.685708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.685708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.685708 (E_RNA) where: Base-Base interactions energy: -153.520 where: short stacking energy: -70.633 Base-Backbone interact. energy: -0.309 local terms energy: -95.856794 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -248.396944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.396944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.396944 (E_RNA) where: Base-Base interactions energy: -148.076 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.113 local terms energy: -100.208103 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -21.797 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: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -121.001330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.001330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.001330 (E_RNA) where: Base-Base interactions energy: -53.807 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.397 local terms energy: -66.797613 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: 1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -378.124137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.124137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124137 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.621 local terms energy: -107.739141 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -23.867 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -389.968681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.968681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.968681 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.349 local terms energy: -117.299099 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -354.795195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.795195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.795195 (E_RNA) where: Base-Base interactions energy: -245.626 where: short stacking energy: -101.390 Base-Backbone interact. energy: -0.103 local terms energy: -109.066781 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.262 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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -356.060510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.060510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.060510 (E_RNA) where: Base-Base interactions energy: -237.014 where: short stacking energy: -111.455 Base-Backbone interact. energy: -0.185 local terms energy: -118.861559 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -33.877 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: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -354.469156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.469156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.469156 (E_RNA) where: Base-Base interactions energy: -250.493 where: short stacking energy: -90.289 Base-Backbone interact. energy: -0.267 local terms energy: -103.708963 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -25.205 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -335.963810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.963810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.963810 (E_RNA) where: Base-Base interactions energy: -223.044 where: short stacking energy: -97.747 Base-Backbone interact. energy: -0.410 local terms energy: -112.510298 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -309.259396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.259396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.259396 (E_RNA) where: Base-Base interactions energy: -214.914 where: short stacking energy: -102.169 Base-Backbone interact. energy: 3.422 local terms energy: -97.767280 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.107 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -252.553057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.553057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.553057 (E_RNA) where: Base-Base interactions energy: -163.328 where: short stacking energy: -70.140 Base-Backbone interact. energy: -0.472 local terms energy: -88.752727 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -253.417053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.417053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.417053 (E_RNA) where: Base-Base interactions energy: -167.357 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.410 local terms energy: -85.650150 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -114.562963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.562963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.562963 (E_RNA) where: Base-Base interactions energy: -46.936 where: short stacking energy: -27.321 Base-Backbone interact. energy: -0.299 local terms energy: -67.328195 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -379.580242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.580242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580242 (E_RNA) where: Base-Base interactions energy: -260.095 where: short stacking energy: -110.396 Base-Backbone interact. energy: -0.348 local terms energy: -119.137555 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -29.153 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: 273 Temperature: 0.950000 Total energy: -371.145235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.145235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.145235 (E_RNA) where: Base-Base interactions energy: -260.037 where: short stacking energy: -95.535 Base-Backbone interact. energy: -1.143 local terms energy: -109.964465 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -20.254 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -358.850261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.850261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.850261 (E_RNA) where: Base-Base interactions energy: -237.315 where: short stacking energy: -112.832 Base-Backbone interact. energy: -0.309 local terms energy: -121.226098 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -367.797093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.797093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.797093 (E_RNA) where: Base-Base interactions energy: -249.445 where: short stacking energy: -102.097 Base-Backbone interact. energy: -0.536 local terms energy: -117.815826 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -22.784 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -346.334659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.334659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.334659 (E_RNA) where: Base-Base interactions energy: -237.329 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.048 local terms energy: -108.956712 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -30.659 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -333.071946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.071946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.071946 (E_RNA) where: Base-Base interactions energy: -229.443 where: short stacking energy: -96.888 Base-Backbone interact. energy: -0.117 local terms energy: -103.511215 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -27.983 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: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -316.634763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.634763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634763 (E_RNA) where: Base-Base interactions energy: -222.467 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.638 local terms energy: -93.529109 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -295.275584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.275584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.275584 (E_RNA) where: Base-Base interactions energy: -194.138 where: short stacking energy: -83.842 Base-Backbone interact. energy: -0.048 local terms energy: -101.089564 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -30.813 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -245.112907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.112907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.112907 (E_RNA) where: Base-Base interactions energy: -161.323 where: short stacking energy: -65.154 Base-Backbone interact. energy: -1.023 local terms energy: -82.767144 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -14.062 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: 273 Temperature: 1.350000 Total energy: -118.253997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.253997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.253997 (E_RNA) where: Base-Base interactions energy: -41.516 where: short stacking energy: -22.431 Base-Backbone interact. energy: -0.308 local terms energy: -76.429768 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -12.296 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -374.705725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.705725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.705725 (E_RNA) where: Base-Base interactions energy: -262.047 where: short stacking energy: -107.926 Base-Backbone interact. energy: -0.180 local terms energy: -112.478003 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -369.017360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017360 (E_RNA) where: Base-Base interactions energy: -253.133 where: short stacking energy: -101.750 Base-Backbone interact. energy: 0.564 local terms energy: -116.449186 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.304 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -361.423031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.423031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.423031 (E_RNA) where: Base-Base interactions energy: -253.966 where: short stacking energy: -101.656 Base-Backbone interact. energy: -0.700 local terms energy: -106.756860 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -25.234 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -345.932510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.932510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.932510 (E_RNA) where: Base-Base interactions energy: -234.044 where: short stacking energy: -101.669 Base-Backbone interact. energy: -0.014 local terms energy: -111.874592 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -351.149660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.149660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.149660 (E_RNA) where: Base-Base interactions energy: -229.520 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.116 local terms energy: -121.513756 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -36.627 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: 274 Temperature: 1.150000 Total energy: -338.547359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.547359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.547359 (E_RNA) where: Base-Base interactions energy: -228.002 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.173 local terms energy: -110.372241 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -29.609 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: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -319.299432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.299432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.299432 (E_RNA) where: Base-Base interactions energy: -222.238 where: short stacking energy: -98.323 Base-Backbone interact. energy: -0.083 local terms energy: -96.978310 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -288.389501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.389501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.389501 (E_RNA) where: Base-Base interactions energy: -189.106 where: short stacking energy: -77.655 Base-Backbone interact. energy: -1.005 local terms energy: -98.278424 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.387 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: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -215.914654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.914654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.914654 (E_RNA) where: Base-Base interactions energy: -143.165 where: short stacking energy: -61.355 Base-Backbone interact. energy: 2.739 local terms energy: -75.489027 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -130.700985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.700985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.700985 (E_RNA) where: Base-Base interactions energy: -65.593 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.422 local terms energy: -64.686219 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -384.933013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933013 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.509 local terms energy: -118.511665 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -378.647029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.647029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.647029 (E_RNA) where: Base-Base interactions energy: -263.163 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.212 local terms energy: -115.271356 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -360.252301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.252301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.252301 (E_RNA) where: Base-Base interactions energy: -249.413 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.014 local terms energy: -110.826023 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -20.688 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -357.849235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.849235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.849235 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -111.806 Base-Backbone interact. energy: -0.011 local terms energy: -121.874395 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -332.738118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.738118 (E_RNA) where: Base-Base interactions energy: -220.074 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.061 local terms energy: -112.603502 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -338.771022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.771022 (E_RNA) where: Base-Base interactions energy: -226.574 where: short stacking energy: -100.882 Base-Backbone interact. energy: 0.219 local terms energy: -112.416987 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -31.236 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -322.111542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.111542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.111542 (E_RNA) where: Base-Base interactions energy: -222.644 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.154 local terms energy: -99.314244 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -20.352 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -296.727004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.727004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.727004 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -89.264 Base-Backbone interact. energy: 0.273 local terms energy: -92.634590 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -242.428987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.428987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.428987 (E_RNA) where: Base-Base interactions energy: -149.577 where: short stacking energy: -69.411 Base-Backbone interact. energy: -0.154 local terms energy: -92.698018 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -123.569384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.569384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.569384 (E_RNA) where: Base-Base interactions energy: -55.932 where: short stacking energy: -47.010 Base-Backbone interact. energy: -0.468 local terms energy: -67.170107 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: 2.273 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: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -388.813072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.813072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.813072 (E_RNA) where: Base-Base interactions energy: -262.062 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.250 local terms energy: -126.500686 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.387 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: 276 Temperature: 0.950000 Total energy: -362.527323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.527323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.527323 (E_RNA) where: Base-Base interactions energy: -254.500 where: short stacking energy: -98.992 Base-Backbone interact. energy: -0.311 local terms energy: -107.716626 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -22.423 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: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -362.407968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.407968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.407968 (E_RNA) where: Base-Base interactions energy: -239.910 where: short stacking energy: -109.627 Base-Backbone interact. energy: -0.434 local terms energy: -122.063969 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -361.138142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.138142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.138142 (E_RNA) where: Base-Base interactions energy: -253.400 where: short stacking energy: -93.767 Base-Backbone interact. energy: -0.466 local terms energy: -107.272517 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -339.550314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.550314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.550314 (E_RNA) where: Base-Base interactions energy: -228.553 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.659 local terms energy: -110.338366 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.895 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: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -330.869281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.869281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.869281 (E_RNA) where: Base-Base interactions energy: -215.231 where: short stacking energy: -96.644 Base-Backbone interact. energy: -0.172 local terms energy: -115.466649 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -30.276 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -332.533758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.533758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.533758 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.729 local terms energy: -111.955178 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -28.599 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: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -289.114108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.114108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.114108 (E_RNA) where: Base-Base interactions energy: -186.988 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.584 local terms energy: -101.542571 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -25.787 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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -234.114683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.114683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.114683 (E_RNA) where: Base-Base interactions energy: -157.530 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.397 local terms energy: -76.187774 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -10.307 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -12.798 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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -124.895067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.895067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.895067 (E_RNA) where: Base-Base interactions energy: -60.662 where: short stacking energy: -33.161 Base-Backbone interact. energy: 0.530 local terms energy: -64.763018 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: 6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -386.412682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412682 (E_RNA) where: Base-Base interactions energy: -268.426 where: short stacking energy: -105.652 Base-Backbone interact. energy: -0.348 local terms energy: -117.638479 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -25.847 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -353.703569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.703569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.703569 (E_RNA) where: Base-Base interactions energy: -229.869 where: short stacking energy: -102.580 Base-Backbone interact. energy: -0.063 local terms energy: -123.771683 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -15.620 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: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -373.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.553441 (E_RNA) where: Base-Base interactions energy: -253.931 where: short stacking energy: -108.507 Base-Backbone interact. energy: -3.116 local terms energy: -116.506696 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -27.777 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -367.339783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.339783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.339783 (E_RNA) where: Base-Base interactions energy: -256.665 where: short stacking energy: -99.810 Base-Backbone interact. energy: -1.011 local terms energy: -109.663229 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -30.871 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -343.149025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.149025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.149025 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.282 local terms energy: -108.533865 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -323.349447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.349447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.349447 (E_RNA) where: Base-Base interactions energy: -211.912 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.117 local terms energy: -111.320668 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -307.037984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.037984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.037984 (E_RNA) where: Base-Base interactions energy: -212.192 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.569 local terms energy: -94.276614 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -17.012 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: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -250.575829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.575829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.575829 (E_RNA) where: Base-Base interactions energy: -163.149 where: short stacking energy: -71.967 Base-Backbone interact. energy: -0.256 local terms energy: -87.171102 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -16.082 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -243.592091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.592091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.592091 (E_RNA) where: Base-Base interactions energy: -148.831 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.510 local terms energy: -94.251409 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -195.478818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.478818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.478818 (E_RNA) where: Base-Base interactions energy: -117.149 where: short stacking energy: -56.943 Base-Backbone interact. energy: -0.131 local terms energy: -78.198797 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -371.393548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.393548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.393548 (E_RNA) where: Base-Base interactions energy: -243.613 where: short stacking energy: -115.763 Base-Backbone interact. energy: -0.102 local terms energy: -127.679496 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -387.506347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.506347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.506347 (E_RNA) where: Base-Base interactions energy: -275.735 where: short stacking energy: -114.278 Base-Backbone interact. energy: 0.143 local terms energy: -111.914897 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -368.744101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.744101 (E_RNA) where: Base-Base interactions energy: -254.682 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.403 local terms energy: -113.659206 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -30.856 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -349.507490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.507490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.507490 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.456 local terms energy: -114.867388 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -27.851 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -344.076176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.076176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.076176 (E_RNA) where: Base-Base interactions energy: -236.579 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.326 local terms energy: -107.171658 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -27.846 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -312.028960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.028960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.028960 (E_RNA) where: Base-Base interactions energy: -209.191 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.166 local terms energy: -102.671511 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.699 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: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -311.585271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.585271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.585271 (E_RNA) where: Base-Base interactions energy: -221.695 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.701 local terms energy: -89.188686 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -6.444 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: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -289.613669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.613669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.613669 (E_RNA) where: Base-Base interactions energy: -192.815 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.112 local terms energy: -96.686506 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -21.427 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -247.705808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.705808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.705808 (E_RNA) where: Base-Base interactions energy: -159.520 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.131 local terms energy: -88.054971 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -215.851096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.851096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.851096 (E_RNA) where: Base-Base interactions energy: -135.756 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.581 local terms energy: -79.513800 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -365.123077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.123077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.123077 (E_RNA) where: Base-Base interactions energy: -236.345 where: short stacking energy: -113.271 Base-Backbone interact. energy: -0.104 local terms energy: -128.673925 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -33.493 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -387.850249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.850249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.850249 (E_RNA) where: Base-Base interactions energy: -264.544 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.850 local terms energy: -122.456625 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -31.664 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: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -388.503029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.503029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.503029 (E_RNA) where: Base-Base interactions energy: -272.217 where: short stacking energy: -110.340 Base-Backbone interact. energy: -0.122 local terms energy: -116.163779 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -29.036 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -356.727376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.727376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.727376 (E_RNA) where: Base-Base interactions energy: -240.454 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.752 local terms energy: -115.522300 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -341.684206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.684206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.684206 (E_RNA) where: Base-Base interactions energy: -225.609 where: short stacking energy: -100.342 Base-Backbone interact. energy: -0.669 local terms energy: -115.405591 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -327.716849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.716849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.716849 (E_RNA) where: Base-Base interactions energy: -223.352 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.135 local terms energy: -104.230649 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -11.571 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: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -322.300882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.300882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.300882 (E_RNA) where: Base-Base interactions energy: -211.830 where: short stacking energy: -103.372 Base-Backbone interact. energy: -0.647 local terms energy: -109.823577 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -27.351 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -281.064971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.064971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.064971 (E_RNA) where: Base-Base interactions energy: -180.684 where: short stacking energy: -84.849 Base-Backbone interact. energy: -0.501 local terms energy: -99.879393 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -18.269 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: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -248.630751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.630751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.630751 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.853 local terms energy: -94.401328 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -13.016 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: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -200.574144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.574144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.574144 (E_RNA) where: Base-Base interactions energy: -124.586 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.954 local terms energy: -75.033920 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -359.197642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.197642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.197642 (E_RNA) where: Base-Base interactions energy: -246.128 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.248 local terms energy: -112.821449 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -381.747407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.747407 (E_RNA) where: Base-Base interactions energy: -261.747 where: short stacking energy: -107.756 Base-Backbone interact. energy: 0.026 local terms energy: -120.027172 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -387.762696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.762696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.762696 (E_RNA) where: Base-Base interactions energy: -268.495 where: short stacking energy: -99.485 Base-Backbone interact. energy: -0.192 local terms energy: -119.075996 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -29.318 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -344.106892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.106892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.106892 (E_RNA) where: Base-Base interactions energy: -241.207 where: short stacking energy: -103.693 Base-Backbone interact. energy: 0.669 local terms energy: -103.568599 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -360.996498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.996498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.996498 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -103.202 Base-Backbone interact. energy: -0.012 local terms energy: -116.344434 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -13.894 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -334.253624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253624 (E_RNA) where: Base-Base interactions energy: -233.293 where: short stacking energy: -104.742 Base-Backbone interact. energy: 0.299 local terms energy: -101.259010 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.871 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: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -317.294983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.294983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.294983 (E_RNA) where: Base-Base interactions energy: -208.721 where: short stacking energy: -93.850 Base-Backbone interact. energy: 0.302 local terms energy: -108.876532 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -25.758 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: 280 Temperature: 1.250000 Total energy: -261.927618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.927618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.927618 (E_RNA) where: Base-Base interactions energy: -162.149 where: short stacking energy: -76.212 Base-Backbone interact. energy: -0.300 local terms energy: -99.478720 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -245.763298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.763298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.763298 (E_RNA) where: Base-Base interactions energy: -155.626 where: short stacking energy: -77.170 Base-Backbone interact. energy: 0.048 local terms energy: -90.185335 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -15.431 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -208.536944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.536944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.536944 (E_RNA) where: Base-Base interactions energy: -127.397 where: short stacking energy: -64.281 Base-Backbone interact. energy: -0.090 local terms energy: -81.049828 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -368.224850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.224850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.224850 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -107.998 Base-Backbone interact. energy: 0.781 local terms energy: -120.668235 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -19.478 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -394.629134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.629134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.629134 (E_RNA) where: Base-Base interactions energy: -282.601 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.162 local terms energy: -111.866335 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -29.576 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -373.249617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.249617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249617 (E_RNA) where: Base-Base interactions energy: -257.025 where: short stacking energy: -110.574 Base-Backbone interact. energy: -0.203 local terms energy: -116.021658 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -357.856303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.856303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.856303 (E_RNA) where: Base-Base interactions energy: -242.543 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.485 local terms energy: -114.828014 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -348.580119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.580119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.580119 (E_RNA) where: Base-Base interactions energy: -236.727 where: short stacking energy: -101.157 Base-Backbone interact. energy: 0.684 local terms energy: -112.536320 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -31.426 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: 281 Temperature: 1.150000 Total energy: -326.939234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.939234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.939234 (E_RNA) where: Base-Base interactions energy: -224.795 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.123 local terms energy: -102.021239 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -342.236647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.236647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.236647 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -103.605 Base-Backbone interact. energy: -0.131 local terms energy: -99.902753 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -277.298785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.298785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.298785 (E_RNA) where: Base-Base interactions energy: -184.183 where: short stacking energy: -75.425 Base-Backbone interact. energy: -0.163 local terms energy: -92.952880 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -16.510 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: 281 Temperature: 1.300000 Total energy: -238.202465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.202465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.202465 (E_RNA) where: Base-Base interactions energy: -149.984 where: short stacking energy: -61.593 Base-Backbone interact. energy: 0.839 local terms energy: -89.057814 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -216.518721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.518721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.518721 (E_RNA) where: Base-Base interactions energy: -144.884 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.220 local terms energy: -71.414627 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -9.422 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: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -396.533332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.533332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.533332 (E_RNA) where: Base-Base interactions energy: -270.773 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.754 local terms energy: -125.006682 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.697 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -350.431713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.431713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.431713 (E_RNA) where: Base-Base interactions energy: -241.694 where: short stacking energy: -104.078 Base-Backbone interact. energy: -1.174 local terms energy: -107.563519 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -25.540 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -363.082685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.082685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.082685 (E_RNA) where: Base-Base interactions energy: -260.569 where: short stacking energy: -105.194 Base-Backbone interact. energy: 0.088 local terms energy: -102.602320 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -349.264384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.264384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.264384 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -104.749 Base-Backbone interact. energy: -0.244 local terms energy: -113.947016 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -361.288417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.288417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.288417 (E_RNA) where: Base-Base interactions energy: -254.371 where: short stacking energy: -96.435 Base-Backbone interact. energy: -1.130 local terms energy: -105.787977 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -22.561 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -322.002288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.002288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.002288 (E_RNA) where: Base-Base interactions energy: -217.146 where: short stacking energy: -95.517 Base-Backbone interact. energy: -0.571 local terms energy: -104.286171 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -26.970 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -319.739387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.739387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.739387 (E_RNA) where: Base-Base interactions energy: -209.111 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.034 local terms energy: -110.594719 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -17.549 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -293.524125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.524125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.524125 (E_RNA) where: Base-Base interactions energy: -197.537 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.195 local terms energy: -95.792152 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -20.080 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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -211.971414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.971414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.971414 (E_RNA) where: Base-Base interactions energy: -127.372 where: short stacking energy: -63.106 Base-Backbone interact. energy: -0.415 local terms energy: -84.184406 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -241.714538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.714538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.714538 (E_RNA) where: Base-Base interactions energy: -154.972 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.252 local terms energy: -86.490324 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -391.723866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.723866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.723866 (E_RNA) where: Base-Base interactions energy: -268.459 where: short stacking energy: -106.931 Base-Backbone interact. energy: -0.841 local terms energy: -122.423885 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -31.717 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -372.235917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.235917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.235917 (E_RNA) where: Base-Base interactions energy: -266.323 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.928 local terms energy: -104.984329 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -339.436098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.436098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.436098 (E_RNA) where: Base-Base interactions energy: -237.686 where: short stacking energy: -102.850 Base-Backbone interact. energy: -0.133 local terms energy: -101.616540 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -12.694 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: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -355.469885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.469885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.469885 (E_RNA) where: Base-Base interactions energy: -249.945 where: short stacking energy: -104.492 Base-Backbone interact. energy: 0.399 local terms energy: -105.923027 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -336.947038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.947038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.947038 (E_RNA) where: Base-Base interactions energy: -229.852 where: short stacking energy: -105.638 Base-Backbone interact. energy: -0.280 local terms energy: -106.814623 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -324.574946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.574946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.574946 (E_RNA) where: Base-Base interactions energy: -228.229 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.380 local terms energy: -95.966034 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -24.258 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -314.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.490518 (E_RNA) where: Base-Base interactions energy: -222.131 where: short stacking energy: -97.280 Base-Backbone interact. energy: 0.672 local terms energy: -93.031802 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -280.355942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.355942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.355942 (E_RNA) where: Base-Base interactions energy: -183.236 where: short stacking energy: -86.397 Base-Backbone interact. energy: -0.792 local terms energy: -96.327427 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -212.576894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.576894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.576894 (E_RNA) where: Base-Base interactions energy: -129.024 where: short stacking energy: -63.290 Base-Backbone interact. energy: -0.339 local terms energy: -83.214062 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -215.708739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.708739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.708739 (E_RNA) where: Base-Base interactions energy: -137.582 where: short stacking energy: -61.531 Base-Backbone interact. energy: -0.187 local terms energy: -77.939879 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -7.865 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: 284 Temperature: 0.900000 Total energy: -372.015940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.015940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.015940 (E_RNA) where: Base-Base interactions energy: -263.381 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.414 local terms energy: -108.220910 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -393.507931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.507931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.507931 (E_RNA) where: Base-Base interactions energy: -273.505 where: short stacking energy: -116.384 Base-Backbone interact. energy: 0.012 local terms energy: -120.014756 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -336.140764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.140764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.140764 (E_RNA) where: Base-Base interactions energy: -225.954 where: short stacking energy: -99.324 Base-Backbone interact. energy: -0.384 local terms energy: -109.802936 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -359.255509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.255509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.255509 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -100.205 Base-Backbone interact. energy: -0.474 local terms energy: -111.558332 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -332.042881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042881 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -94.928 Base-Backbone interact. energy: -0.569 local terms energy: -106.517047 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -27.523 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -341.180875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.180875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.180875 (E_RNA) where: Base-Base interactions energy: -225.008 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.516 local terms energy: -115.657282 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -298.234437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.234437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.234437 (E_RNA) where: Base-Base interactions energy: -195.803 where: short stacking energy: -82.313 Base-Backbone interact. energy: 0.604 local terms energy: -103.034745 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -318.145300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.145300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.145300 (E_RNA) where: Base-Base interactions energy: -229.397 where: short stacking energy: -96.478 Base-Backbone interact. energy: -0.053 local terms energy: -88.695134 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -4.523 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -27.811 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -191.104687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.104687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.104687 (E_RNA) where: Base-Base interactions energy: -117.063 where: short stacking energy: -53.088 Base-Backbone interact. energy: -0.573 local terms energy: -73.468193 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -199.941004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.941004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.941004 (E_RNA) where: Base-Base interactions energy: -106.786 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.071 local terms energy: -93.083630 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -377.079672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.079672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.079672 (E_RNA) where: Base-Base interactions energy: -255.760 where: short stacking energy: -100.273 Base-Backbone interact. energy: 0.003 local terms energy: -121.322415 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -18.787 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: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -390.465112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.465112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.465112 (E_RNA) where: Base-Base interactions energy: -262.197 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.189 local terms energy: -128.078212 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -31.977 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -354.676813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.676813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.676813 (E_RNA) where: Base-Base interactions energy: -244.028 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.979 local terms energy: -109.669789 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -341.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.226481 (E_RNA) where: Base-Base interactions energy: -231.246 where: short stacking energy: -100.546 Base-Backbone interact. energy: -0.079 local terms energy: -109.901629 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -28.624 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: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -341.939447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.939447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.939447 (E_RNA) where: Base-Base interactions energy: -245.492 where: short stacking energy: -95.611 Base-Backbone interact. energy: -0.493 local terms energy: -95.954328 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -10.084 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -316.114777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.114777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.114777 (E_RNA) where: Base-Base interactions energy: -209.202 where: short stacking energy: -97.105 Base-Backbone interact. energy: -0.079 local terms energy: -106.833965 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -334.653987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.653987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.653987 (E_RNA) where: Base-Base interactions energy: -234.819 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.091 local terms energy: -99.744377 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -30.391 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -318.786235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.786235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.786235 (E_RNA) where: Base-Base interactions energy: -213.048 where: short stacking energy: -96.610 Base-Backbone interact. energy: -0.134 local terms energy: -105.604304 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -243.893126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.893126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.893126 (E_RNA) where: Base-Base interactions energy: -155.617 where: short stacking energy: -70.605 Base-Backbone interact. energy: -0.270 local terms energy: -88.006709 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -17.650 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -176.792311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.792311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.792311 (E_RNA) where: Base-Base interactions energy: -94.134 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.140 local terms energy: -82.518287 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -392.326747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.326747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.326747 (E_RNA) where: Base-Base interactions energy: -268.903 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.108 local terms energy: -123.315088 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -371.098496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.098496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.098496 (E_RNA) where: Base-Base interactions energy: -259.109 where: short stacking energy: -100.486 Base-Backbone interact. energy: -1.233 local terms energy: -110.756596 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -19.994 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -341.989317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.989317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.989317 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -93.441 Base-Backbone interact. energy: 0.918 local terms energy: -119.684590 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -346.613577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.613577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.613577 (E_RNA) where: Base-Base interactions energy: -229.468 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.863 local terms energy: -116.282577 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -25.911 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -332.364626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.364626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.364626 (E_RNA) where: Base-Base interactions energy: -224.764 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.271 local terms energy: -107.329798 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -341.382608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.382608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.382608 (E_RNA) where: Base-Base interactions energy: -241.381 where: short stacking energy: -97.994 Base-Backbone interact. energy: 1.880 local terms energy: -101.881691 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.517 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -322.742184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.742184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.742184 (E_RNA) where: Base-Base interactions energy: -212.680 where: short stacking energy: -96.247 Base-Backbone interact. energy: 1.550 local terms energy: -111.611603 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -31.760 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -322.713813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.713813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.713813 (E_RNA) where: Base-Base interactions energy: -214.399 where: short stacking energy: -95.279 Base-Backbone interact. energy: -0.111 local terms energy: -108.203084 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -29.623 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -236.480234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.480234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.480234 (E_RNA) where: Base-Base interactions energy: -157.109 where: short stacking energy: -69.307 Base-Backbone interact. energy: 0.297 local terms energy: -79.668492 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -5.760 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -188.297324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.297324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.297324 (E_RNA) where: Base-Base interactions energy: -110.168 where: short stacking energy: -60.007 Base-Backbone interact. energy: -0.114 local terms energy: -78.016056 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -11.268 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -392.092820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.092820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.092820 (E_RNA) where: Base-Base interactions energy: -277.270 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.158 local terms energy: -114.664571 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -355.045558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.045558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045558 (E_RNA) where: Base-Base interactions energy: -236.417 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.278 local terms energy: -118.351312 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -18.316 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -364.063301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.063301 (E_RNA) where: Base-Base interactions energy: -251.624 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.808 local terms energy: -111.631177 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -340.277201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.277201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.277201 (E_RNA) where: Base-Base interactions energy: -223.251 where: short stacking energy: -94.342 Base-Backbone interact. energy: -0.114 local terms energy: -116.911833 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -29.615 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: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -346.356363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.356363 (E_RNA) where: Base-Base interactions energy: -241.194 where: short stacking energy: -98.859 Base-Backbone interact. energy: -0.069 local terms energy: -105.092721 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -313.000459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.000459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.000459 (E_RNA) where: Base-Base interactions energy: -218.510 where: short stacking energy: -88.462 Base-Backbone interact. energy: 1.422 local terms energy: -95.912929 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -327.580630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.580630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.580630 (E_RNA) where: Base-Base interactions energy: -226.454 where: short stacking energy: -85.057 Base-Backbone interact. energy: 0.272 local terms energy: -101.399032 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -18.333 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -318.144921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.144921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.144921 (E_RNA) where: Base-Base interactions energy: -210.614 where: short stacking energy: -101.426 Base-Backbone interact. energy: -0.259 local terms energy: -107.272469 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -13.433 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -248.072636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.072636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.072636 (E_RNA) where: Base-Base interactions energy: -166.416 where: short stacking energy: -65.049 Base-Backbone interact. energy: -0.329 local terms energy: -81.327380 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.464 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -184.876769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.876769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.876769 (E_RNA) where: Base-Base interactions energy: -115.300 where: short stacking energy: -56.013 Base-Backbone interact. energy: -0.223 local terms energy: -69.353867 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -391.948249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.948249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.948249 (E_RNA) where: Base-Base interactions energy: -273.521 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.750 local terms energy: -117.677253 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -353.145554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.145554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.145554 (E_RNA) where: Base-Base interactions energy: -231.539 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.382 local terms energy: -121.224588 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.977 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: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -343.778212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.778212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.778212 (E_RNA) where: Base-Base interactions energy: -233.326 where: short stacking energy: -113.848 Base-Backbone interact. energy: 0.151 local terms energy: -110.602923 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -380.406715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.406715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.406715 (E_RNA) where: Base-Base interactions energy: -264.315 where: short stacking energy: -105.782 Base-Backbone interact. energy: -0.611 local terms energy: -115.481678 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -26.925 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: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -345.777091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.777091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.777091 (E_RNA) where: Base-Base interactions energy: -243.417 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.539 local terms energy: -101.821094 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -15.622 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -325.985120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.985120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.985120 (E_RNA) where: Base-Base interactions energy: -231.456 where: short stacking energy: -90.294 Base-Backbone interact. energy: 0.658 local terms energy: -95.187142 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -317.701850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.701850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.701850 (E_RNA) where: Base-Base interactions energy: -217.340 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.173 local terms energy: -100.188305 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -344.724534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.724534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.724534 (E_RNA) where: Base-Base interactions energy: -238.595 where: short stacking energy: -94.357 Base-Backbone interact. energy: -0.917 local terms energy: -105.212585 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -253.688203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.688203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.688203 (E_RNA) where: Base-Base interactions energy: -163.697 where: short stacking energy: -73.278 Base-Backbone interact. energy: 1.824 local terms energy: -91.814638 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -13.733 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -189.961792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.961792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.961792 (E_RNA) where: Base-Base interactions energy: -113.328 where: short stacking energy: -59.611 Base-Backbone interact. energy: 0.051 local terms energy: -76.684854 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -401.143420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.143420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.143420 (E_RNA) where: Base-Base interactions energy: -272.616 where: short stacking energy: -118.493 Base-Backbone interact. energy: -0.142 local terms energy: -128.385599 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -31.707 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -348.090922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.090922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.090922 (E_RNA) where: Base-Base interactions energy: -235.193 where: short stacking energy: -102.879 Base-Backbone interact. energy: -0.182 local terms energy: -112.715997 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -25.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -346.994574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.994574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.994574 (E_RNA) where: Base-Base interactions energy: -230.727 where: short stacking energy: -106.613 Base-Backbone interact. energy: -0.894 local terms energy: -115.373635 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -364.033275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.033275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.033275 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.323 local terms energy: -108.758372 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -20.080 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: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -353.199173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.199173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.199173 (E_RNA) where: Base-Base interactions energy: -244.561 where: short stacking energy: -96.954 Base-Backbone interact. energy: -0.598 local terms energy: -108.039559 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -313.633640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.633640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.633640 (E_RNA) where: Base-Base interactions energy: -234.503 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.301 local terms energy: -78.829825 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -14.713 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -322.973309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.973309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.973309 (E_RNA) where: Base-Base interactions energy: -224.133 where: short stacking energy: -92.120 Base-Backbone interact. energy: -0.678 local terms energy: -98.162155 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -335.440257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.440257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.440257 (E_RNA) where: Base-Base interactions energy: -241.641 where: short stacking energy: -89.484 Base-Backbone interact. energy: -1.150 local terms energy: -92.649040 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -14.428 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: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -245.723189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.723189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.723189 (E_RNA) where: Base-Base interactions energy: -156.078 where: short stacking energy: -74.169 Base-Backbone interact. energy: 0.772 local terms energy: -90.417585 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -194.928421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.928421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.928421 (E_RNA) where: Base-Base interactions energy: -113.597 where: short stacking energy: -54.958 Base-Backbone interact. energy: 2.077 local terms energy: -83.407684 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -385.451704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.451704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451704 (E_RNA) where: Base-Base interactions energy: -271.181 where: short stacking energy: -115.826 Base-Backbone interact. energy: -0.153 local terms energy: -114.118496 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -343.157040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.157040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.157040 (E_RNA) where: Base-Base interactions energy: -228.755 where: short stacking energy: -110.468 Base-Backbone interact. energy: -0.171 local terms energy: -114.231102 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -371.055020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.055020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.055020 (E_RNA) where: Base-Base interactions energy: -253.337 where: short stacking energy: -105.965 Base-Backbone interact. energy: -0.588 local terms energy: -117.130199 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -26.447 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: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -334.501721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.501721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.501721 (E_RNA) where: Base-Base interactions energy: -220.407 where: short stacking energy: -100.372 Base-Backbone interact. energy: -0.154 local terms energy: -113.940060 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -26.301 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: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -363.361895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.361895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.361895 (E_RNA) where: Base-Base interactions energy: -249.991 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.345 local terms energy: -113.025347 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -310.000490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.000490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.000490 (E_RNA) where: Base-Base interactions energy: -218.650 where: short stacking energy: -83.522 Base-Backbone interact. energy: -0.217 local terms energy: -91.132641 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -322.478528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.478528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.478528 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -79.751 Base-Backbone interact. energy: 0.061 local terms energy: -113.697649 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -337.784213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.784213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.784213 (E_RNA) where: Base-Base interactions energy: -237.090 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.169 local terms energy: -100.524629 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -32.386 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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -254.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.621173 (E_RNA) where: Base-Base interactions energy: -156.479 where: short stacking energy: -79.036 Base-Backbone interact. energy: 0.187 local terms energy: -98.329253 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -203.592919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592919 (E_RNA) where: Base-Base interactions energy: -116.845 where: short stacking energy: -62.619 Base-Backbone interact. energy: -0.157 local terms energy: -86.590655 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -11.637 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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -397.901608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.901608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.901608 (E_RNA) where: Base-Base interactions energy: -269.669 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.138 local terms energy: -128.094147 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -371.873348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.873348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.873348 (E_RNA) where: Base-Base interactions energy: -270.071 where: short stacking energy: -104.950 Base-Backbone interact. energy: 2.086 local terms energy: -103.888150 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -338.277005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.277005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.277005 (E_RNA) where: Base-Base interactions energy: -233.369 where: short stacking energy: -109.898 Base-Backbone interact. energy: 0.374 local terms energy: -105.281222 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -15.665 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -368.167315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.167315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.167315 (E_RNA) where: Base-Base interactions energy: -262.308 where: short stacking energy: -92.805 Base-Backbone interact. energy: 1.775 local terms energy: -107.633414 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -328.438031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.438031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.438031 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -98.103 Base-Backbone interact. energy: 1.601 local terms energy: -109.400176 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -323.348249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.348249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.348249 (E_RNA) where: Base-Base interactions energy: -205.231 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.835 local terms energy: -117.282001 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -22.055 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: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -311.520280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.520280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.520280 (E_RNA) where: Base-Base interactions energy: -222.293 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.384 local terms energy: -88.842708 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -18.914 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: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -338.725086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.725086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.725086 (E_RNA) where: Base-Base interactions energy: -235.315 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.140 local terms energy: -103.269970 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -293.289210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.289210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.289210 (E_RNA) where: Base-Base interactions energy: -209.477 where: short stacking energy: -95.339 Base-Backbone interact. energy: 1.549 local terms energy: -85.361582 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -12.013 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -21.758 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -211.064194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.064194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.064194 (E_RNA) where: Base-Base interactions energy: -130.167 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.421 local terms energy: -80.476144 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -401.438036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.438036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.438036 (E_RNA) where: Base-Base interactions energy: -277.193 where: short stacking energy: -123.740 Base-Backbone interact. energy: -0.638 local terms energy: -123.606526 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.910 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: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -368.962383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.962383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.962383 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -99.263 Base-Backbone interact. energy: -0.138 local terms energy: -115.172011 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -373.033919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.033919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.033919 (E_RNA) where: Base-Base interactions energy: -260.820 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.853 local terms energy: -111.361397 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -17.334 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -334.565779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.565779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.565779 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -100.276 Base-Backbone interact. energy: -0.397 local terms energy: -101.065046 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -341.418981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.418981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.418981 (E_RNA) where: Base-Base interactions energy: -228.002 where: short stacking energy: -95.317 Base-Backbone interact. energy: -0.818 local terms energy: -112.598632 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -317.514234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.514234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.514234 (E_RNA) where: Base-Base interactions energy: -208.634 where: short stacking energy: -99.187 Base-Backbone interact. energy: 0.075 local terms energy: -108.955383 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -325.950498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.950498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.950498 (E_RNA) where: Base-Base interactions energy: -223.375 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.222 local terms energy: -102.354207 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -303.131474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.131474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.131474 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.997 local terms energy: -93.086458 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -27.503 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: 292 Temperature: 1.300000 Total energy: -282.627652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.627652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.627652 (E_RNA) where: Base-Base interactions energy: -183.225 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.302 local terms energy: -99.101388 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -17.842 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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -228.616303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.616303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.616303 (E_RNA) where: Base-Base interactions energy: -152.352 where: short stacking energy: -58.693 Base-Backbone interact. energy: -0.159 local terms energy: -76.105399 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -388.782301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.782301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.782301 (E_RNA) where: Base-Base interactions energy: -265.059 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.566 local terms energy: -123.156853 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -33.354 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -368.760077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.760077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.760077 (E_RNA) where: Base-Base interactions energy: -247.470 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.401 local terms energy: -120.889106 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -31.616 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -373.897361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.897361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.897361 (E_RNA) where: Base-Base interactions energy: -262.993 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.438 local terms energy: -110.466487 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -343.076859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.076859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.076859 (E_RNA) where: Base-Base interactions energy: -232.833 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.017 local terms energy: -110.226921 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -32.076 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -315.595601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.595601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.595601 (E_RNA) where: Base-Base interactions energy: -208.464 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.421 local terms energy: -106.710397 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -14.961 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: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -330.598915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.598915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.598915 (E_RNA) where: Base-Base interactions energy: -226.479 where: short stacking energy: -89.045 Base-Backbone interact. energy: -0.141 local terms energy: -103.979236 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.529 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -319.463648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.463648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.463648 (E_RNA) where: Base-Base interactions energy: -221.684 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.054 local terms energy: -97.725023 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -287.599233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.599233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.599233 (E_RNA) where: Base-Base interactions energy: -190.210 where: short stacking energy: -80.892 Base-Backbone interact. energy: 0.845 local terms energy: -98.234225 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -304.343255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.343255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.343255 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -93.050 Base-Backbone interact. energy: -0.963 local terms energy: -96.509206 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -225.800885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.800885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.800885 (E_RNA) where: Base-Base interactions energy: -141.181 where: short stacking energy: -68.831 Base-Backbone interact. energy: -1.771 local terms energy: -82.849623 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -11.514 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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -392.461982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.461982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.461982 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -107.602 Base-Backbone interact. energy: -0.218 local terms energy: -124.106980 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -14.645 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -378.136335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.136335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.136335 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -107.055 Base-Backbone interact. energy: 0.633 local terms energy: -122.788530 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -379.781320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.781320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.781320 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.411 local terms energy: -111.268014 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -26.731 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: 294 Temperature: 1.050000 Total energy: -339.865086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.865086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.865086 (E_RNA) where: Base-Base interactions energy: -221.313 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.782 local terms energy: -117.769494 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -19.578 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -333.881272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.881272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.881272 (E_RNA) where: Base-Base interactions energy: -216.723 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.491 local terms energy: -116.667190 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -28.482 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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -320.585277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.585277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.585277 (E_RNA) where: Base-Base interactions energy: -214.814 where: short stacking energy: -89.164 Base-Backbone interact. energy: -0.705 local terms energy: -105.066168 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -21.539 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -335.242867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.242867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.242867 (E_RNA) where: Base-Base interactions energy: -240.726 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.297 local terms energy: -94.220425 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -29.463 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -258.571051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.571051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.571051 (E_RNA) where: Base-Base interactions energy: -158.296 where: short stacking energy: -80.334 Base-Backbone interact. energy: 0.556 local terms energy: -100.830330 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -293.919933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.919933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.919933 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -76.559 Base-Backbone interact. energy: -0.800 local terms energy: -103.267344 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -249.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.252807 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -71.297 Base-Backbone interact. energy: -1.490 local terms energy: -89.237182 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -391.424989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.424989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424989 (E_RNA) where: Base-Base interactions energy: -274.959 where: short stacking energy: -119.561 Base-Backbone interact. energy: 0.255 local terms energy: -116.721079 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -380.140252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.140252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.140252 (E_RNA) where: Base-Base interactions energy: -265.316 where: short stacking energy: -97.498 Base-Backbone interact. energy: -0.395 local terms energy: -114.429429 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -26.968 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -362.959012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.959012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.959012 (E_RNA) where: Base-Base interactions energy: -252.842 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.207 local terms energy: -109.909981 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -30.452 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: 295 Temperature: 1.050000 Total energy: -339.273353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.273353 (E_RNA) where: Base-Base interactions energy: -234.913 where: short stacking energy: -93.563 Base-Backbone interact. energy: 0.864 local terms energy: -105.224368 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -21.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -339.772471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.772471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.772471 (E_RNA) where: Base-Base interactions energy: -227.011 where: short stacking energy: -109.773 Base-Backbone interact. energy: -0.100 local terms energy: -112.661854 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -26.655 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: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -338.157110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.157110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.157110 (E_RNA) where: Base-Base interactions energy: -237.504 where: short stacking energy: -92.901 Base-Backbone interact. energy: -0.631 local terms energy: -100.021877 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -301.632127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.632127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.632127 (E_RNA) where: Base-Base interactions energy: -212.410 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.548 local terms energy: -88.673614 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -292.466758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.466758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.466758 (E_RNA) where: Base-Base interactions energy: -189.356 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.840 local terms energy: -102.271176 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -239.737620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.737620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.737620 (E_RNA) where: Base-Base interactions energy: -154.373 where: short stacking energy: -71.657 Base-Backbone interact. energy: 0.330 local terms energy: -85.694368 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -14.512 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -207.919666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.919666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.919666 (E_RNA) where: Base-Base interactions energy: -118.405 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.238 local terms energy: -89.276327 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -395.062574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.062574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.062574 (E_RNA) where: Base-Base interactions energy: -278.875 where: short stacking energy: -110.854 Base-Backbone interact. energy: -0.537 local terms energy: -115.651005 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -383.256008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.256008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.256008 (E_RNA) where: Base-Base interactions energy: -267.612 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.300 local terms energy: -115.344610 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -338.749462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.749462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.749462 (E_RNA) where: Base-Base interactions energy: -230.193 where: short stacking energy: -101.259 Base-Backbone interact. energy: -0.085 local terms energy: -108.472331 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -361.132101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.132101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.132101 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -100.313 Base-Backbone interact. energy: 1.391 local terms energy: -113.438669 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.371 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -353.144657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.144657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.144657 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -98.359 Base-Backbone interact. energy: 0.170 local terms energy: -108.011628 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -318.221641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.221641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.221641 (E_RNA) where: Base-Base interactions energy: -215.070 where: short stacking energy: -95.601 Base-Backbone interact. energy: 1.023 local terms energy: -104.174250 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -283.164097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.164097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.164097 (E_RNA) where: Base-Base interactions energy: -183.307 where: short stacking energy: -87.346 Base-Backbone interact. energy: -0.182 local terms energy: -99.675039 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -237.996375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.996375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.996375 (E_RNA) where: Base-Base interactions energy: -148.616 where: short stacking energy: -50.346 Base-Backbone interact. energy: -0.289 local terms energy: -89.091278 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -244.528323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.528323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.528323 (E_RNA) where: Base-Base interactions energy: -151.242 where: short stacking energy: -66.718 Base-Backbone interact. energy: -0.536 local terms energy: -92.750377 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -12.852 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: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -220.343378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.343378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.343378 (E_RNA) where: Base-Base interactions energy: -139.951 where: short stacking energy: -63.220 Base-Backbone interact. energy: -0.242 local terms energy: -80.150399 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -12.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -389.439002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.439002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.439002 (E_RNA) where: Base-Base interactions energy: -280.772 where: short stacking energy: -107.937 Base-Backbone interact. energy: -0.497 local terms energy: -108.170458 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -388.767884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.767884 (E_RNA) where: Base-Base interactions energy: -270.055 where: short stacking energy: -118.549 Base-Backbone interact. energy: -0.231 local terms energy: -118.481886 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -339.289484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.289484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.289484 (E_RNA) where: Base-Base interactions energy: -230.495 where: short stacking energy: -93.436 Base-Backbone interact. energy: -0.172 local terms energy: -108.622456 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -22.432 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -352.417517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.417517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.417517 (E_RNA) where: Base-Base interactions energy: -244.038 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.850 local terms energy: -107.529781 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -26.694 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: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -363.035371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.035371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.035371 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -100.508 Base-Backbone interact. energy: 0.014 local terms energy: -116.809026 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -314.768464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.768464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.768464 (E_RNA) where: Base-Base interactions energy: -218.699 where: short stacking energy: -86.687 Base-Backbone interact. energy: -0.448 local terms energy: -95.621496 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -11.839 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -276.736813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.736813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.736813 (E_RNA) where: Base-Base interactions energy: -175.954 where: short stacking energy: -90.114 Base-Backbone interact. energy: -0.534 local terms energy: -100.248058 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -248.932375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.932375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.932375 (E_RNA) where: Base-Base interactions energy: -149.612 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.275 local terms energy: -99.045382 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -228.142394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.142394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.142394 (E_RNA) where: Base-Base interactions energy: -154.911 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.747 local terms energy: -72.484015 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -15.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -194.525099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.525099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.525099 (E_RNA) where: Base-Base interactions energy: -111.801 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.554 local terms energy: -82.169895 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -388.738033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.738033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.738033 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.494 local terms energy: -121.519686 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -386.908690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.908690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.908690 (E_RNA) where: Base-Base interactions energy: -273.007 where: short stacking energy: -102.782 Base-Backbone interact. energy: -0.389 local terms energy: -113.512233 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -352.893073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.893073 (E_RNA) where: Base-Base interactions energy: -244.214 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.889 local terms energy: -107.790259 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -27.207 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -343.995913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.995913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.995913 (E_RNA) where: Base-Base interactions energy: -235.020 where: short stacking energy: -104.743 Base-Backbone interact. energy: 0.234 local terms energy: -109.209434 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -357.202070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.202070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.202070 (E_RNA) where: Base-Base interactions energy: -244.603 where: short stacking energy: -100.321 Base-Backbone interact. energy: 1.105 local terms energy: -113.704344 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -17.030 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: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -318.796764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.796764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.796764 (E_RNA) where: Base-Base interactions energy: -223.982 where: short stacking energy: -86.893 Base-Backbone interact. energy: -0.347 local terms energy: -94.467696 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -19.014 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -255.294358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.294358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.294358 (E_RNA) where: Base-Base interactions energy: -158.151 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.027 local terms energy: -97.117167 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -252.853033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.853033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.853033 (E_RNA) where: Base-Base interactions energy: -155.253 where: short stacking energy: -76.347 Base-Backbone interact. energy: -0.026 local terms energy: -97.574182 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -14.537 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -234.233010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.233010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.233010 (E_RNA) where: Base-Base interactions energy: -150.378 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.398 local terms energy: -83.457406 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -18.775 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -187.711035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.711035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.711035 (E_RNA) where: Base-Base interactions energy: -104.641 where: short stacking energy: -55.676 Base-Backbone interact. energy: 2.678 local terms energy: -85.748630 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -384.955162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.955162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.955162 (E_RNA) where: Base-Base interactions energy: -270.746 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.160 local terms energy: -114.049134 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -30.867 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -372.153589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.153589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.153589 (E_RNA) where: Base-Base interactions energy: -248.685 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.171 local terms energy: -123.297356 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -362.976095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.976095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.976095 (E_RNA) where: Base-Base interactions energy: -250.583 where: short stacking energy: -97.830 Base-Backbone interact. energy: -0.542 local terms energy: -111.851412 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -22.899 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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -354.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.298137 (E_RNA) where: Base-Base interactions energy: -244.985 where: short stacking energy: -100.982 Base-Backbone interact. energy: 4.095 local terms energy: -113.408285 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -22.315 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -338.336655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.336655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.336655 (E_RNA) where: Base-Base interactions energy: -228.650 where: short stacking energy: -102.662 Base-Backbone interact. energy: 0.542 local terms energy: -110.229052 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -329.939108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.939108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.939108 (E_RNA) where: Base-Base interactions energy: -225.895 where: short stacking energy: -98.345 Base-Backbone interact. energy: -0.134 local terms energy: -103.910719 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -27.640 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: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -259.811765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.811765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.811765 (E_RNA) where: Base-Base interactions energy: -157.599 where: short stacking energy: -80.243 Base-Backbone interact. energy: -0.253 local terms energy: -101.960017 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -247.756952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.756952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.756952 (E_RNA) where: Base-Base interactions energy: -155.686 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.222 local terms energy: -91.849194 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -246.018393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.018393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.018393 (E_RNA) where: Base-Base interactions energy: -152.811 where: short stacking energy: -67.531 Base-Backbone interact. energy: 2.552 local terms energy: -95.759617 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -12.112 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: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -201.139175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.139175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.139175 (E_RNA) where: Base-Base interactions energy: -116.041 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.601 local terms energy: -84.496706 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -389.022993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.022993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.022993 (E_RNA) where: Base-Base interactions energy: -276.587 where: short stacking energy: -94.634 Base-Backbone interact. energy: 0.285 local terms energy: -112.721521 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -16.463 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -384.628002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.628002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.628002 (E_RNA) where: Base-Base interactions energy: -271.285 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.193 local terms energy: -113.149241 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -363.736387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.736387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.736387 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.174 local terms energy: -109.424521 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -28.213 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -351.702164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.702164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.702164 (E_RNA) where: Base-Base interactions energy: -259.217 where: short stacking energy: -99.742 Base-Backbone interact. energy: 0.684 local terms energy: -93.168686 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.535 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -334.923544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.923544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.923544 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -96.902 Base-Backbone interact. energy: -0.227 local terms energy: -112.483102 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -329.545515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.545515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.545515 (E_RNA) where: Base-Base interactions energy: -218.427 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.748 local terms energy: -110.370486 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -288.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.935973 (E_RNA) where: Base-Base interactions energy: -190.790 where: short stacking energy: -73.150 Base-Backbone interact. energy: -0.756 local terms energy: -97.390117 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -16.281 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: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -249.881631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.881631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.881631 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -66.642 Base-Backbone interact. energy: 4.009 local terms energy: -95.338527 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -256.236703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.236703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.236703 (E_RNA) where: Base-Base interactions energy: -161.618 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.772 local terms energy: -93.846900 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -199.732111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.732111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.732111 (E_RNA) where: Base-Base interactions energy: -109.322 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.054 local terms energy: -90.355870 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -12.765 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -391.069196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.069196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.069196 (E_RNA) where: Base-Base interactions energy: -262.876 where: short stacking energy: -100.605 Base-Backbone interact. energy: -0.639 local terms energy: -127.554116 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -388.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.193390 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.186 local terms energy: -115.171482 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -359.631297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.631297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.631297 (E_RNA) where: Base-Base interactions energy: -253.585 where: short stacking energy: -106.225 Base-Backbone interact. energy: -0.191 local terms energy: -105.854890 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -9.150 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -339.945240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.945240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.945240 (E_RNA) where: Base-Base interactions energy: -230.688 where: short stacking energy: -103.198 Base-Backbone interact. energy: -0.244 local terms energy: -109.013151 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -14.100 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -344.841202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.841202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.841202 (E_RNA) where: Base-Base interactions energy: -239.621 where: short stacking energy: -101.732 Base-Backbone interact. energy: 2.422 local terms energy: -107.642457 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -315.916039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.916039 (E_RNA) where: Base-Base interactions energy: -220.698 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.285 local terms energy: -94.933077 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -302.592659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.592659 (E_RNA) where: Base-Base interactions energy: -207.575 where: short stacking energy: -89.160 Base-Backbone interact. energy: -0.133 local terms energy: -94.884028 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -254.761228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.761228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.761228 (E_RNA) where: Base-Base interactions energy: -164.818 where: short stacking energy: -73.527 Base-Backbone interact. energy: 0.126 local terms energy: -90.069187 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -15.612 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: 301 Temperature: 1.300000 Total energy: -246.328615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.328615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.328615 (E_RNA) where: Base-Base interactions energy: -149.947 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.440 local terms energy: -95.941774 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -194.086051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.086051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.086051 (E_RNA) where: Base-Base interactions energy: -108.459 where: short stacking energy: -54.595 Base-Backbone interact. energy: -0.325 local terms energy: -85.301793 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -389.252060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.252060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.252060 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -103.022 Base-Backbone interact. energy: -0.648 local terms energy: -115.270111 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -378.080202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.080202 (E_RNA) where: Base-Base interactions energy: -252.829 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.084 local terms energy: -125.167069 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -357.051541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.051541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.051541 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -96.816 Base-Backbone interact. energy: -0.571 local terms energy: -99.640521 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -18.817 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -339.884219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.884219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.884219 (E_RNA) where: Base-Base interactions energy: -229.237 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.247 local terms energy: -110.400384 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -31.360 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: 302 Temperature: 1.100000 Total energy: -344.395559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.395559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.395559 (E_RNA) where: Base-Base interactions energy: -244.698 where: short stacking energy: -94.521 Base-Backbone interact. energy: 0.343 local terms energy: -100.040151 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -320.368868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.368868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.368868 (E_RNA) where: Base-Base interactions energy: -219.155 where: short stacking energy: -95.017 Base-Backbone interact. energy: -0.117 local terms energy: -101.097199 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -25.486 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: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -260.872680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.872680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872680 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.577 local terms energy: -97.824279 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -15.251 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: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -283.517438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.517438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.517438 (E_RNA) where: Base-Base interactions energy: -187.417 where: short stacking energy: -74.350 Base-Backbone interact. energy: -0.613 local terms energy: -95.487617 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.328 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -245.713093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.713093 (E_RNA) where: Base-Base interactions energy: -145.668 where: short stacking energy: -69.162 Base-Backbone interact. energy: 0.491 local terms energy: -100.536591 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -240.785213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.785213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.785213 (E_RNA) where: Base-Base interactions energy: -152.992 where: short stacking energy: -69.566 Base-Backbone interact. energy: -0.264 local terms energy: -87.528459 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -386.426091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.426091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.426091 (E_RNA) where: Base-Base interactions energy: -268.840 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.927 local terms energy: -116.659129 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -375.358480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.358480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.358480 (E_RNA) where: Base-Base interactions energy: -252.229 where: short stacking energy: -104.911 Base-Backbone interact. energy: -0.008 local terms energy: -123.121722 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -28.862 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -359.977511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.977511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.977511 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -101.184 Base-Backbone interact. energy: -0.276 local terms energy: -103.105217 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -13.032 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: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -338.465908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.465908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.465908 (E_RNA) where: Base-Base interactions energy: -234.811 where: short stacking energy: -104.449 Base-Backbone interact. energy: 1.343 local terms energy: -104.997316 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -31.515 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -331.047561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.047561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.047561 (E_RNA) where: Base-Base interactions energy: -229.245 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.268 local terms energy: -101.534335 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -15.698 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -328.535156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.535156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.535156 (E_RNA) where: Base-Base interactions energy: -225.443 where: short stacking energy: -92.992 Base-Backbone interact. energy: -0.018 local terms energy: -103.073843 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -16.491 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -259.200300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.200300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.200300 (E_RNA) where: Base-Base interactions energy: -163.369 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.377 local terms energy: -95.454891 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -12.619 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -279.300999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.300999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.300999 (E_RNA) where: Base-Base interactions energy: -186.229 where: short stacking energy: -77.059 Base-Backbone interact. energy: -0.283 local terms energy: -92.789072 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -16.670 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: 303 Temperature: 1.300000 Total energy: -255.578186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.578186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.578186 (E_RNA) where: Base-Base interactions energy: -161.563 where: short stacking energy: -79.302 Base-Backbone interact. energy: 0.913 local terms energy: -94.928358 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -243.264920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.264920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.264920 (E_RNA) where: Base-Base interactions energy: -148.138 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.308 local terms energy: -94.819401 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -388.259399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.259399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.259399 (E_RNA) where: Base-Base interactions energy: -259.697 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.653 local terms energy: -127.909056 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -389.467192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.467192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.467192 (E_RNA) where: Base-Base interactions energy: -273.611 where: short stacking energy: -99.860 Base-Backbone interact. energy: -0.454 local terms energy: -115.402277 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.408 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -344.873581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.873581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.873581 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -108.139 Base-Backbone interact. energy: -0.020 local terms energy: -116.468764 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -359.176652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176652 (E_RNA) where: Base-Base interactions energy: -246.641 where: short stacking energy: -106.553 Base-Backbone interact. energy: 0.086 local terms energy: -112.620828 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -29.077 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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -307.691359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.691359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.691359 (E_RNA) where: Base-Base interactions energy: -196.919 where: short stacking energy: -95.200 Base-Backbone interact. energy: -0.135 local terms energy: -110.637125 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -315.878275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.878275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.878275 (E_RNA) where: Base-Base interactions energy: -218.957 where: short stacking energy: -86.854 Base-Backbone interact. energy: 0.026 local terms energy: -96.947434 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -265.143009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.143009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.143009 (E_RNA) where: Base-Base interactions energy: -168.865 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.094 local terms energy: -96.184264 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -248.266175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.266175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.266175 (E_RNA) where: Base-Base interactions energy: -163.814 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.419 local terms energy: -84.033643 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -16.412 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -252.261660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.261660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.261660 (E_RNA) where: Base-Base interactions energy: -157.285 where: short stacking energy: -72.465 Base-Backbone interact. energy: -1.712 local terms energy: -93.263694 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -240.086184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.086184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.086184 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -69.130 Base-Backbone interact. energy: -0.089 local terms energy: -94.649514 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -394.052405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.052405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.052405 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.384 local terms energy: -117.717568 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -381.755167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.755167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.755167 (E_RNA) where: Base-Base interactions energy: -269.966 where: short stacking energy: -102.143 Base-Backbone interact. energy: -0.271 local terms energy: -111.518265 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.598 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: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -354.359186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.359186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.359186 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -112.126 Base-Backbone interact. energy: -0.005 local terms energy: -112.090390 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -32.103 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: 305 Temperature: 1.050000 Total energy: -352.556551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.556551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.556551 (E_RNA) where: Base-Base interactions energy: -242.810 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.132 local terms energy: -109.614405 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.326 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -307.659270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.659270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.659270 (E_RNA) where: Base-Base interactions energy: -199.583 where: short stacking energy: -96.610 Base-Backbone interact. energy: -2.149 local terms energy: -105.926969 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -23.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -323.305948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.305948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.305948 (E_RNA) where: Base-Base interactions energy: -210.272 where: short stacking energy: -93.878 Base-Backbone interact. energy: 0.577 local terms energy: -113.610130 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -26.742 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: 305 Temperature: 1.200000 Total energy: -297.925586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.925586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.925586 (E_RNA) where: Base-Base interactions energy: -200.739 where: short stacking energy: -86.223 Base-Backbone interact. energy: -0.310 local terms energy: -96.876890 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -249.608701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.608701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.608701 (E_RNA) where: Base-Base interactions energy: -154.617 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.259 local terms energy: -94.733011 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -221.163205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.163205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.163205 (E_RNA) where: Base-Base interactions energy: -126.653 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.300 local terms energy: -94.210173 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -13.228 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: 305 Temperature: 1.350000 Total energy: -205.964617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.964617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.964617 (E_RNA) where: Base-Base interactions energy: -116.939 where: short stacking energy: -61.849 Base-Backbone interact. energy: -0.086 local terms energy: -88.939496 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -382.850553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.850553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.850553 (E_RNA) where: Base-Base interactions energy: -269.600 where: short stacking energy: -101.457 Base-Backbone interact. energy: -1.457 local terms energy: -111.793614 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -28.698 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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -392.359545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.359545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359545 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -108.244 Base-Backbone interact. energy: -0.517 local terms energy: -129.055269 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -355.594717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.594717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.594717 (E_RNA) where: Base-Base interactions energy: -240.692 where: short stacking energy: -95.873 Base-Backbone interact. energy: -0.372 local terms energy: -114.530383 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.849 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: 306 Temperature: 1.050000 Total energy: -343.811552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.811552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811552 (E_RNA) where: Base-Base interactions energy: -233.320 where: short stacking energy: -96.109 Base-Backbone interact. energy: -0.300 local terms energy: -110.192146 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -16.859 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -346.068812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.068812 (E_RNA) where: Base-Base interactions energy: -235.287 where: short stacking energy: -107.205 Base-Backbone interact. energy: -0.057 local terms energy: -110.724721 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -9.515 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: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -307.139442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.139442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.139442 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -89.867 Base-Backbone interact. energy: -1.159 local terms energy: -97.039965 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -288.630959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.630959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.630959 (E_RNA) where: Base-Base interactions energy: -200.952 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.330 local terms energy: -87.348952 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -21.131 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: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -237.808101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.808101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.808101 (E_RNA) where: Base-Base interactions energy: -160.309 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.060 local terms energy: -77.438410 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -215.704952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.704952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.704952 (E_RNA) where: Base-Base interactions energy: -132.374 where: short stacking energy: -62.555 Base-Backbone interact. energy: -1.204 local terms energy: -82.127210 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -195.735419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.735419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.735419 (E_RNA) where: Base-Base interactions energy: -113.640 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.591 local terms energy: -81.504617 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -388.769151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.769151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.769151 (E_RNA) where: Base-Base interactions energy: -266.445 where: short stacking energy: -108.442 Base-Backbone interact. energy: -1.196 local terms energy: -121.128638 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -384.992530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.992530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.992530 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -117.633 Base-Backbone interact. energy: -0.298 local terms energy: -117.330077 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -358.989360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.989360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.989360 (E_RNA) where: Base-Base interactions energy: -254.044 where: short stacking energy: -95.949 Base-Backbone interact. energy: 0.235 local terms energy: -105.179785 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.653 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -337.531578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.531578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531578 (E_RNA) where: Base-Base interactions energy: -229.531 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.098 local terms energy: -107.902874 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -26.584 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -335.129313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.129313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.129313 (E_RNA) where: Base-Base interactions energy: -241.132 where: short stacking energy: -99.692 Base-Backbone interact. energy: -0.415 local terms energy: -93.582831 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -8.627 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -259.088484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.088484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.088484 (E_RNA) where: Base-Base interactions energy: -157.054 where: short stacking energy: -78.332 Base-Backbone interact. energy: -0.036 local terms energy: -101.999242 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -293.386415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.386415 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -84.904 Base-Backbone interact. energy: 0.323 local terms energy: -100.038818 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -247.799108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.799108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.799108 (E_RNA) where: Base-Base interactions energy: -163.675 where: short stacking energy: -72.957 Base-Backbone interact. energy: -0.660 local terms energy: -83.463850 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -231.182832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.182832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.182832 (E_RNA) where: Base-Base interactions energy: -135.778 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.481 local terms energy: -94.924002 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -193.848820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.848820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.848820 (E_RNA) where: Base-Base interactions energy: -112.472 where: short stacking energy: -53.202 Base-Backbone interact. energy: -0.192 local terms energy: -81.184998 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -390.744420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.744420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.744420 (E_RNA) where: Base-Base interactions energy: -270.740 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.132 local terms energy: -119.872489 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -34.896 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -388.765111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.765111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.765111 (E_RNA) where: Base-Base interactions energy: -270.337 where: short stacking energy: -110.058 Base-Backbone interact. energy: -0.371 local terms energy: -118.057124 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -357.533728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.533728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.533728 (E_RNA) where: Base-Base interactions energy: -255.406 where: short stacking energy: -98.480 Base-Backbone interact. energy: 0.040 local terms energy: -102.167585 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -337.332953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.332953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.332953 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.004 local terms energy: -102.777777 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -30.040 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: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -339.942083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.942083 (E_RNA) where: Base-Base interactions energy: -230.791 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.500 local terms energy: -108.650513 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -14.129 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -270.619407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.619407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.619407 (E_RNA) where: Base-Base interactions energy: -172.347 where: short stacking energy: -77.973 Base-Backbone interact. energy: -1.372 local terms energy: -96.900303 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -20.568 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -298.235575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.235575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.235575 (E_RNA) where: Base-Base interactions energy: -200.469 where: short stacking energy: -92.225 Base-Backbone interact. energy: -0.214 local terms energy: -97.552792 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -23.567 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -261.716887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.716887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.716887 (E_RNA) where: Base-Base interactions energy: -164.441 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.719 local terms energy: -96.556893 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -208.362033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.362033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.362033 (E_RNA) where: Base-Base interactions energy: -123.819 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.696 local terms energy: -83.847311 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -190.273792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.273792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.273792 (E_RNA) where: Base-Base interactions energy: -120.980 where: short stacking energy: -62.192 Base-Backbone interact. energy: 0.317 local terms energy: -69.610913 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -13.857 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -396.523338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.523338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.523338 (E_RNA) where: Base-Base interactions energy: -275.954 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.277 local terms energy: -120.292244 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -375.751334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.751334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.751334 (E_RNA) where: Base-Base interactions energy: -257.848 where: short stacking energy: -95.189 Base-Backbone interact. energy: -0.595 local terms energy: -117.308861 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -367.273106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.273106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.273106 (E_RNA) where: Base-Base interactions energy: -248.309 where: short stacking energy: -102.093 Base-Backbone interact. energy: -0.185 local terms energy: -118.779142 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -28.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -351.183172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.183172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.183172 (E_RNA) where: Base-Base interactions energy: -228.691 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.207 local terms energy: -122.284392 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -29.992 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -315.904049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.904049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.904049 (E_RNA) where: Base-Base interactions energy: -220.446 where: short stacking energy: -94.957 Base-Backbone interact. energy: -0.647 local terms energy: -94.811196 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -13.400 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -309.905884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.905884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.905884 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -95.922 Base-Backbone interact. energy: -0.033 local terms energy: -98.249064 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -20.214 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -265.550272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.550272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.550272 (E_RNA) where: Base-Base interactions energy: -159.510 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.069 local terms energy: -105.971771 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -14.507 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -249.018073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.018073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.018073 (E_RNA) where: Base-Base interactions energy: -152.381 where: short stacking energy: -66.197 Base-Backbone interact. energy: -0.016 local terms energy: -96.621172 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -237.430119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.430119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.430119 (E_RNA) where: Base-Base interactions energy: -144.239 where: short stacking energy: -69.318 Base-Backbone interact. energy: -0.331 local terms energy: -92.859984 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -16.800 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: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -203.385072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.385072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.385072 (E_RNA) where: Base-Base interactions energy: -120.418 where: short stacking energy: -61.927 Base-Backbone interact. energy: 0.073 local terms energy: -83.039451 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -16.481 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -399.118427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.118427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.118427 (E_RNA) where: Base-Base interactions energy: -276.256 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.078 local terms energy: -122.785153 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -31.910 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: 310 Temperature: 0.950000 Total energy: -371.671396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671396 (E_RNA) where: Base-Base interactions energy: -250.884 where: short stacking energy: -96.859 Base-Backbone interact. energy: -0.047 local terms energy: -120.740750 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -350.751771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.751771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.751771 (E_RNA) where: Base-Base interactions energy: -233.099 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.087 local terms energy: -117.566603 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -12.442 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -347.272416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.272416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.272416 (E_RNA) where: Base-Base interactions energy: -237.181 where: short stacking energy: -92.709 Base-Backbone interact. energy: 0.844 local terms energy: -110.935659 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -343.835202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.835202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.835202 (E_RNA) where: Base-Base interactions energy: -223.907 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.711 local terms energy: -119.216817 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -319.462245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.462245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.462245 (E_RNA) where: Base-Base interactions energy: -214.461 where: short stacking energy: -96.669 Base-Backbone interact. energy: 2.239 local terms energy: -107.240300 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -23.441 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -276.771584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.771584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.771584 (E_RNA) where: Base-Base interactions energy: -178.410 where: short stacking energy: -93.546 Base-Backbone interact. energy: -0.355 local terms energy: -98.006539 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -21.505 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: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -240.022827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.022827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.022827 (E_RNA) where: Base-Base interactions energy: -156.391 where: short stacking energy: -78.394 Base-Backbone interact. energy: -0.248 local terms energy: -83.383666 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -18.270 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: 310 Temperature: 1.300000 Total energy: -244.550242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.550242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.550242 (E_RNA) where: Base-Base interactions energy: -152.438 where: short stacking energy: -74.866 Base-Backbone interact. energy: 1.228 local terms energy: -93.340507 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -183.521403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.521403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.521403 (E_RNA) where: Base-Base interactions energy: -98.472 where: short stacking energy: -52.119 Base-Backbone interact. energy: -0.267 local terms energy: -84.782977 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -396.965773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.965773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.965773 (E_RNA) where: Base-Base interactions energy: -273.333 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.261 local terms energy: -123.371742 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -32.499 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: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -356.464355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.464355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.464355 (E_RNA) where: Base-Base interactions energy: -237.135 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.160 local terms energy: -119.168950 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -366.088670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.088670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.088670 (E_RNA) where: Base-Base interactions energy: -253.964 where: short stacking energy: -84.228 Base-Backbone interact. energy: -1.061 local terms energy: -111.064060 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -349.478194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.478194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.478194 (E_RNA) where: Base-Base interactions energy: -237.349 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.589 local terms energy: -111.539965 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -25.654 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: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -336.040647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.040647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.040647 (E_RNA) where: Base-Base interactions energy: -227.620 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.727 local terms energy: -107.693434 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -28.717 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: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -292.173490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.173490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.173490 (E_RNA) where: Base-Base interactions energy: -182.492 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.054 local terms energy: -109.628050 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.983 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: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -302.778606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.778606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.778606 (E_RNA) where: Base-Base interactions energy: -199.493 where: short stacking energy: -87.150 Base-Backbone interact. energy: -0.207 local terms energy: -103.079250 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -20.856 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: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -255.836367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.836367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.836367 (E_RNA) where: Base-Base interactions energy: -155.767 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.797 local terms energy: -99.272126 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -241.213494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.213494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.213494 (E_RNA) where: Base-Base interactions energy: -151.050 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.389 local terms energy: -89.774020 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -143.586137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.586137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.586137 (E_RNA) where: Base-Base interactions energy: -67.454 where: short stacking energy: -49.310 Base-Backbone interact. energy: 0.225 local terms energy: -76.357511 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -384.940988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.940988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.940988 (E_RNA) where: Base-Base interactions energy: -261.760 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.147 local terms energy: -123.033737 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -347.447912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.447912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.447912 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -92.779 Base-Backbone interact. energy: -0.253 local terms energy: -109.673912 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -370.162915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.162915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.162915 (E_RNA) where: Base-Base interactions energy: -254.855 where: short stacking energy: -93.957 Base-Backbone interact. energy: -0.427 local terms energy: -114.881306 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -356.900394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.900394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.900394 (E_RNA) where: Base-Base interactions energy: -244.203 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.151 local terms energy: -112.546139 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -12.525 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -328.939697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.939697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.939697 (E_RNA) where: Base-Base interactions energy: -220.331 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.022 local terms energy: -108.587027 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -288.787022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.787022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.787022 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.099 local terms energy: -96.721176 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -17.462 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -292.082327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.082327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.082327 (E_RNA) where: Base-Base interactions energy: -191.106 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.599 local terms energy: -100.376947 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -240.403515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.403515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.403515 (E_RNA) where: Base-Base interactions energy: -150.001 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.293 local terms energy: -90.109152 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -250.118764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.118764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.118764 (E_RNA) where: Base-Base interactions energy: -165.130 where: short stacking energy: -72.708 Base-Backbone interact. energy: 0.107 local terms energy: -85.095393 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -199.660200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.660200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.660200 (E_RNA) where: Base-Base interactions energy: -119.918 where: short stacking energy: -55.131 Base-Backbone interact. energy: 0.368 local terms energy: -80.110140 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -402.494067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.494067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.494067 (E_RNA) where: Base-Base interactions energy: -267.499 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.105 local terms energy: -134.890219 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -377.789351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.789351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.789351 (E_RNA) where: Base-Base interactions energy: -257.824 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.719 local terms energy: -119.246029 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -358.754319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.754319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.754319 (E_RNA) where: Base-Base interactions energy: -241.813 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.002 local terms energy: -116.938504 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -34.791 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -347.263588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.263588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.263588 (E_RNA) where: Base-Base interactions energy: -242.720 where: short stacking energy: -98.184 Base-Backbone interact. energy: -1.079 local terms energy: -103.464957 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -337.065613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.065613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.065613 (E_RNA) where: Base-Base interactions energy: -230.508 where: short stacking energy: -96.927 Base-Backbone interact. energy: -0.273 local terms energy: -106.283939 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -330.838546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.838546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.838546 (E_RNA) where: Base-Base interactions energy: -229.598 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.252 local terms energy: -100.988294 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -297.448963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.448963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448963 (E_RNA) where: Base-Base interactions energy: -204.030 where: short stacking energy: -90.796 Base-Backbone interact. energy: 0.387 local terms energy: -93.806447 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -20.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -255.701638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.701638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.701638 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -75.089 Base-Backbone interact. energy: 0.244 local terms energy: -95.821396 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -253.251727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.251727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.251727 (E_RNA) where: Base-Base interactions energy: -155.630 where: short stacking energy: -81.427 Base-Backbone interact. energy: -0.146 local terms energy: -97.476079 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -195.572964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572964 (E_RNA) where: Base-Base interactions energy: -101.277 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.139 local terms energy: -94.157107 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -398.048394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.048394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.048394 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -117.681 Base-Backbone interact. energy: -0.136 local terms energy: -126.800269 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -33.146 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -377.961937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.961937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.961937 (E_RNA) where: Base-Base interactions energy: -267.225 where: short stacking energy: -104.519 Base-Backbone interact. energy: 0.355 local terms energy: -111.092139 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -28.942 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -366.946934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.946934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.946934 (E_RNA) where: Base-Base interactions energy: -252.533 where: short stacking energy: -103.547 Base-Backbone interact. energy: -0.144 local terms energy: -114.270628 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -356.414399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.414399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.414399 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.168 local terms energy: -117.750779 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -26.454 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: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -344.906961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.906961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.906961 (E_RNA) where: Base-Base interactions energy: -238.815 where: short stacking energy: -112.821 Base-Backbone interact. energy: 0.746 local terms energy: -106.837998 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -323.359564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.359564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.359564 (E_RNA) where: Base-Base interactions energy: -215.273 where: short stacking energy: -93.103 Base-Backbone interact. energy: 0.008 local terms energy: -108.094614 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -16.954 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -302.336401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.336401 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -93.213 Base-Backbone interact. energy: 0.202 local terms energy: -93.957954 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -254.784931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.784931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.784931 (E_RNA) where: Base-Base interactions energy: -158.781 where: short stacking energy: -83.254 Base-Backbone interact. energy: -0.980 local terms energy: -95.024203 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -245.425798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.425798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.425798 (E_RNA) where: Base-Base interactions energy: -152.427 where: short stacking energy: -76.667 Base-Backbone interact. energy: -0.167 local terms energy: -92.832096 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -238.303077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.303077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.303077 (E_RNA) where: Base-Base interactions energy: -152.158 where: short stacking energy: -71.538 Base-Backbone interact. energy: -1.015 local terms energy: -85.129763 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -390.253594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.253594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.253594 (E_RNA) where: Base-Base interactions energy: -268.138 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.609 local terms energy: -121.505703 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -33.705 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -361.945050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.945050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945050 (E_RNA) where: Base-Base interactions energy: -234.969 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.064 local terms energy: -126.912318 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -31.051 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -361.434177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.434177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.434177 (E_RNA) where: Base-Base interactions energy: -256.619 where: short stacking energy: -96.676 Base-Backbone interact. energy: -1.026 local terms energy: -103.789311 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -24.505 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: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -328.701244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.701244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.701244 (E_RNA) where: Base-Base interactions energy: -218.255 where: short stacking energy: -97.090 Base-Backbone interact. energy: -0.108 local terms energy: -110.338715 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -340.425742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.425742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.425742 (E_RNA) where: Base-Base interactions energy: -243.387 where: short stacking energy: -88.041 Base-Backbone interact. energy: 0.231 local terms energy: -97.269262 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -22.680 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -313.351345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.351345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.351345 (E_RNA) where: Base-Base interactions energy: -211.213 where: short stacking energy: -100.295 Base-Backbone interact. energy: -0.173 local terms energy: -101.965704 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -323.456597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.456597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.456597 (E_RNA) where: Base-Base interactions energy: -212.325 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.351 local terms energy: -110.780630 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -267.065414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.065414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.065414 (E_RNA) where: Base-Base interactions energy: -177.347 where: short stacking energy: -84.154 Base-Backbone interact. energy: -0.196 local terms energy: -89.522541 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -16.314 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -210.340683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.340683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.340683 (E_RNA) where: Base-Base interactions energy: -124.760 where: short stacking energy: -58.717 Base-Backbone interact. energy: -0.542 local terms energy: -85.037861 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -239.348819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.348819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.348819 (E_RNA) where: Base-Base interactions energy: -147.076 where: short stacking energy: -61.105 Base-Backbone interact. energy: -0.073 local terms energy: -92.200063 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -399.390757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.390757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.390757 (E_RNA) where: Base-Base interactions energy: -275.172 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.106 local terms energy: -124.112745 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -362.679115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.679115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.679115 (E_RNA) where: Base-Base interactions energy: -244.808 where: short stacking energy: -106.967 Base-Backbone interact. energy: -0.359 local terms energy: -117.512050 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -330.339438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.339438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.339438 (E_RNA) where: Base-Base interactions energy: -230.852 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.156 local terms energy: -99.331500 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -25.118 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: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -362.877870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.877870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.877870 (E_RNA) where: Base-Base interactions energy: -263.229 where: short stacking energy: -102.252 Base-Backbone interact. energy: -0.536 local terms energy: -99.112497 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -10.542 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -339.884346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.884346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.884346 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -96.534 Base-Backbone interact. energy: 0.596 local terms energy: -101.840517 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -313.427054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.427054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.427054 (E_RNA) where: Base-Base interactions energy: -215.221 where: short stacking energy: -85.738 Base-Backbone interact. energy: -0.171 local terms energy: -98.035186 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -315.176466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.176466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.176466 (E_RNA) where: Base-Base interactions energy: -206.019 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.120 local terms energy: -109.037643 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -266.469684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.469684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.469684 (E_RNA) where: Base-Base interactions energy: -173.987 where: short stacking energy: -86.516 Base-Backbone interact. energy: 0.294 local terms energy: -92.776507 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.965 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: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -240.749572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.749572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.749572 (E_RNA) where: Base-Base interactions energy: -138.255 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.181 local terms energy: -102.313443 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -188.837452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.837452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.837452 (E_RNA) where: Base-Base interactions energy: -101.104 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.411 local terms energy: -87.322531 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -387.420318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.420318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.420318 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.010 local terms energy: -125.461848 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -354.849979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.849979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.849979 (E_RNA) where: Base-Base interactions energy: -233.655 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.356 local terms energy: -120.839033 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -332.862244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.862244 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -100.290 Base-Backbone interact. energy: -0.343 local terms energy: -113.955070 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -23.484 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -357.691763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.691763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.691763 (E_RNA) where: Base-Base interactions energy: -252.397 where: short stacking energy: -100.788 Base-Backbone interact. energy: -0.698 local terms energy: -104.597373 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -355.052513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.052513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.052513 (E_RNA) where: Base-Base interactions energy: -243.603 where: short stacking energy: -105.411 Base-Backbone interact. energy: -1.127 local terms energy: -110.323007 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -29.458 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: 317 Temperature: 1.150000 Total energy: -332.434888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.434888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.434888 (E_RNA) where: Base-Base interactions energy: -230.340 where: short stacking energy: -101.491 Base-Backbone interact. energy: -0.525 local terms energy: -101.569693 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -27.500 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: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -312.308081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.308081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.308081 (E_RNA) where: Base-Base interactions energy: -207.766 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.037 local terms energy: -104.505976 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -270.873582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.873582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.873582 (E_RNA) where: Base-Base interactions energy: -173.044 where: short stacking energy: -94.871 Base-Backbone interact. energy: 0.125 local terms energy: -97.954647 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -241.737503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.737503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.737503 (E_RNA) where: Base-Base interactions energy: -155.122 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.271 local terms energy: -86.345009 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -239.084906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.084906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.084906 (E_RNA) where: Base-Base interactions energy: -141.873 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.174 local terms energy: -97.037548 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -12.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -381.307006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.307006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.307006 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.001 local terms energy: -118.213661 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -351.526986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.526986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.526986 (E_RNA) where: Base-Base interactions energy: -235.324 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.043 local terms energy: -116.160382 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -368.402122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.402122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402122 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -103.375 Base-Backbone interact. energy: -0.981 local terms energy: -100.034593 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -345.442030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.442030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.442030 (E_RNA) where: Base-Base interactions energy: -230.719 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.497 local terms energy: -114.225208 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -14.389 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -344.231924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.231924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.231924 (E_RNA) where: Base-Base interactions energy: -239.210 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.677 local terms energy: -104.345532 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -22.694 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -328.585065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.585065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.585065 (E_RNA) where: Base-Base interactions energy: -218.799 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.668 local terms energy: -109.117323 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -33.214 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -250.628882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.628882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.628882 (E_RNA) where: Base-Base interactions energy: -155.271 where: short stacking energy: -83.211 Base-Backbone interact. energy: 0.760 local terms energy: -96.118339 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -20.981 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -314.282710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.282710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.282710 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -96.098 Base-Backbone interact. energy: -0.078 local terms energy: -103.975357 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -13.358 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -243.982869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.982869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.982869 (E_RNA) where: Base-Base interactions energy: -155.301 where: short stacking energy: -75.986 Base-Backbone interact. energy: -0.521 local terms energy: -88.161252 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -6.426 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: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -237.972542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.972542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.972542 (E_RNA) where: Base-Base interactions energy: -143.768 where: short stacking energy: -60.362 Base-Backbone interact. energy: -0.057 local terms energy: -94.147635 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -19.065 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: 319 Temperature: 0.900000 Total energy: -384.066960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.066960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.066960 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -121.994 Base-Backbone interact. energy: -1.240 local terms energy: -116.547093 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -365.230287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.230287 (E_RNA) where: Base-Base interactions energy: -245.695 where: short stacking energy: -102.145 Base-Backbone interact. energy: -0.228 local terms energy: -119.307352 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -365.230762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.230762 (E_RNA) where: Base-Base interactions energy: -255.323 where: short stacking energy: -96.273 Base-Backbone interact. energy: -0.545 local terms energy: -109.363080 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -347.646439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.646439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646439 (E_RNA) where: Base-Base interactions energy: -236.454 where: short stacking energy: -100.661 Base-Backbone interact. energy: -0.429 local terms energy: -110.763554 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -330.414460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.414460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.414460 (E_RNA) where: Base-Base interactions energy: -220.957 where: short stacking energy: -100.969 Base-Backbone interact. energy: -0.011 local terms energy: -109.446589 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -32.314 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -320.994346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.994346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.994346 (E_RNA) where: Base-Base interactions energy: -225.567 where: short stacking energy: -98.108 Base-Backbone interact. energy: -0.125 local terms energy: -95.301523 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -259.713657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.713657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.713657 (E_RNA) where: Base-Base interactions energy: -165.790 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.106 local terms energy: -93.817629 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -19.316 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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -273.813683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.813683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.813683 (E_RNA) where: Base-Base interactions energy: -172.597 where: short stacking energy: -87.612 Base-Backbone interact. energy: -0.325 local terms energy: -100.892332 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -290.750773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.750773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.750773 (E_RNA) where: Base-Base interactions energy: -188.232 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.088 local terms energy: -102.430369 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -234.610148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.610148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.610148 (E_RNA) where: Base-Base interactions energy: -146.678 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.192 local terms energy: -87.740418 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -397.666751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.666751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.666751 (E_RNA) where: Base-Base interactions energy: -275.293 where: short stacking energy: -122.481 Base-Backbone interact. energy: -0.013 local terms energy: -122.360469 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -32.166 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: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -363.429166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.429166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.429166 (E_RNA) where: Base-Base interactions energy: -244.669 where: short stacking energy: -105.513 Base-Backbone interact. energy: -0.333 local terms energy: -118.427527 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -14.587 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -368.128210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.128210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128210 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -100.291 Base-Backbone interact. energy: -1.407 local terms energy: -106.621817 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -365.359482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.359482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.359482 (E_RNA) where: Base-Base interactions energy: -253.970 where: short stacking energy: -109.919 Base-Backbone interact. energy: 2.239 local terms energy: -113.628015 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -25.306 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: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -333.177304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.177304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.177304 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.225 local terms energy: -103.962505 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.824 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -315.690886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.690886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.690886 (E_RNA) where: Base-Base interactions energy: -206.877 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.283 local terms energy: -108.530248 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.220 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -268.163080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.163080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.163080 (E_RNA) where: Base-Base interactions energy: -180.518 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.492 local terms energy: -87.152663 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -254.941727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.941727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.941727 (E_RNA) where: Base-Base interactions energy: -162.908 where: short stacking energy: -76.458 Base-Backbone interact. energy: -0.367 local terms energy: -91.666369 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -13.078 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -297.568096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.568096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.568096 (E_RNA) where: Base-Base interactions energy: -207.293 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.160 local terms energy: -90.115011 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -243.749067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.749067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.749067 (E_RNA) where: Base-Base interactions energy: -151.955 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.941 local terms energy: -90.853102 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -391.591624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591624 (E_RNA) where: Base-Base interactions energy: -274.844 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.248 local terms energy: -116.499444 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -381.710732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.710732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.710732 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -97.652 Base-Backbone interact. energy: -0.295 local terms energy: -122.641680 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -356.094875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.094875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.094875 (E_RNA) where: Base-Base interactions energy: -233.678 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.049 local terms energy: -122.368114 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -359.092350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.092350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.092350 (E_RNA) where: Base-Base interactions energy: -246.879 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.583 local terms energy: -111.630022 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.581 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: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -329.705990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.705990 (E_RNA) where: Base-Base interactions energy: -225.304 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.376 local terms energy: -104.025657 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -28.741 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -319.272281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.272281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.272281 (E_RNA) where: Base-Base interactions energy: -216.647 where: short stacking energy: -90.740 Base-Backbone interact. energy: -0.746 local terms energy: -101.879260 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -21.701 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -276.952304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.952304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.952304 (E_RNA) where: Base-Base interactions energy: -175.162 where: short stacking energy: -78.370 Base-Backbone interact. energy: 0.337 local terms energy: -102.127190 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.214 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -288.109517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.109517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.109517 (E_RNA) where: Base-Base interactions energy: -183.757 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.034 local terms energy: -104.318483 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -244.857409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.857409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.857409 (E_RNA) where: Base-Base interactions energy: -161.131 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.511 local terms energy: -83.215415 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -246.604068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.604068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.604068 (E_RNA) where: Base-Base interactions energy: -155.942 where: short stacking energy: -83.818 Base-Backbone interact. energy: -0.102 local terms energy: -90.560349 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -390.589254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.589254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.589254 (E_RNA) where: Base-Base interactions energy: -263.117 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.202 local terms energy: -127.270126 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -33.292 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -369.067123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067123 (E_RNA) where: Base-Base interactions energy: -253.942 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.212 local terms energy: -114.913137 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -360.705534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.705534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.705534 (E_RNA) where: Base-Base interactions energy: -242.395 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.400 local terms energy: -117.910235 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -350.798436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.798436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.798436 (E_RNA) where: Base-Base interactions energy: -240.093 where: short stacking energy: -97.428 Base-Backbone interact. energy: -0.196 local terms energy: -110.509132 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -336.352500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.352500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.352500 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -96.368 Base-Backbone interact. energy: -0.965 local terms energy: -105.744663 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -14.768 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -331.101866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.101866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.101866 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -99.416 Base-Backbone interact. energy: -0.380 local terms energy: -102.823653 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -318.552125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.552125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.552125 (E_RNA) where: Base-Base interactions energy: -221.244 where: short stacking energy: -91.115 Base-Backbone interact. energy: 1.212 local terms energy: -98.520247 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -256.033816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.033816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.033816 (E_RNA) where: Base-Base interactions energy: -160.268 where: short stacking energy: -74.554 Base-Backbone interact. energy: -0.474 local terms energy: -95.291908 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -15.432 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -254.355262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.355262 (E_RNA) where: Base-Base interactions energy: -162.197 where: short stacking energy: -81.013 Base-Backbone interact. energy: -0.482 local terms energy: -91.676723 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -19.095 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: 322 Temperature: 1.350000 Total energy: -236.067099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.067099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.067099 (E_RNA) where: Base-Base interactions energy: -158.471 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.650 local terms energy: -76.946195 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -399.009717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.009717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.009717 (E_RNA) where: Base-Base interactions energy: -274.706 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.316 local terms energy: -123.988181 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -35.176 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -364.768902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.768902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.768902 (E_RNA) where: Base-Base interactions energy: -249.525 where: short stacking energy: -106.858 Base-Backbone interact. energy: -0.313 local terms energy: -114.930551 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -371.218178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.218178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.218178 (E_RNA) where: Base-Base interactions energy: -243.459 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.092 local terms energy: -127.667821 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -32.281 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -338.584599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.584599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.584599 (E_RNA) where: Base-Base interactions energy: -229.252 where: short stacking energy: -111.646 Base-Backbone interact. energy: -0.286 local terms energy: -109.046399 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -29.485 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: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -360.068986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.068986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068986 (E_RNA) where: Base-Base interactions energy: -251.256 where: short stacking energy: -98.690 Base-Backbone interact. energy: 0.800 local terms energy: -109.613540 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -335.902671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.902671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.902671 (E_RNA) where: Base-Base interactions energy: -231.375 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.575 local terms energy: -103.952892 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -28.508 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -305.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.640544 (E_RNA) where: Base-Base interactions energy: -211.416 where: short stacking energy: -92.491 Base-Backbone interact. energy: -0.095 local terms energy: -94.129257 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -257.739188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.739188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.739188 (E_RNA) where: Base-Base interactions energy: -167.398 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.799 local terms energy: -89.541804 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -244.234692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.234692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.234692 (E_RNA) where: Base-Base interactions energy: -156.640 where: short stacking energy: -67.839 Base-Backbone interact. energy: -0.680 local terms energy: -86.914596 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -242.751086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.751086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.751086 (E_RNA) where: Base-Base interactions energy: -154.603 where: short stacking energy: -71.723 Base-Backbone interact. energy: -0.511 local terms energy: -87.637085 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -376.261184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261184 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -108.550 Base-Backbone interact. energy: -1.231 local terms energy: -115.268251 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -392.363153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.363153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.363153 (E_RNA) where: Base-Base interactions energy: -277.921 where: short stacking energy: -121.185 Base-Backbone interact. energy: 0.374 local terms energy: -114.815893 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -350.435652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.435652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.435652 (E_RNA) where: Base-Base interactions energy: -241.967 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.314 local terms energy: -108.154077 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -347.791771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.791771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.791771 (E_RNA) where: Base-Base interactions energy: -239.614 where: short stacking energy: -117.959 Base-Backbone interact. energy: -0.244 local terms energy: -107.933277 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -344.876848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.876848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.876848 (E_RNA) where: Base-Base interactions energy: -239.540 where: short stacking energy: -95.882 Base-Backbone interact. energy: -0.203 local terms energy: -105.133830 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -326.453895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.453895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.453895 (E_RNA) where: Base-Base interactions energy: -211.483 where: short stacking energy: -96.118 Base-Backbone interact. energy: -0.810 local terms energy: -114.160808 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -14.925 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -317.356815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.356815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.356815 (E_RNA) where: Base-Base interactions energy: -218.221 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.123 local terms energy: -99.012762 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -17.852 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -255.106815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.106815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.106815 (E_RNA) where: Base-Base interactions energy: -148.038 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.179 local terms energy: -106.890438 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -239.793072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.793072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.793072 (E_RNA) where: Base-Base interactions energy: -148.128 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.459 local terms energy: -91.206325 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -15.232 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -244.093343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.093343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.093343 (E_RNA) where: Base-Base interactions energy: -161.206 where: short stacking energy: -76.416 Base-Backbone interact. energy: -0.522 local terms energy: -82.365104 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -378.570788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.570788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.570788 (E_RNA) where: Base-Base interactions energy: -262.995 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.137 local terms energy: -115.438856 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -17.292 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: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -395.169771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.169771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.169771 (E_RNA) where: Base-Base interactions energy: -275.958 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.004 local terms energy: -119.207774 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -349.063163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.063163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.063163 (E_RNA) where: Base-Base interactions energy: -233.595 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.099 local terms energy: -115.369890 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -27.205 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: 325 Temperature: 1.050000 Total energy: -349.786808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.786808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.786808 (E_RNA) where: Base-Base interactions energy: -231.806 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.003 local terms energy: -117.978110 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -29.723 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: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -325.879264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.879264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.879264 (E_RNA) where: Base-Base interactions energy: -224.204 where: short stacking energy: -90.093 Base-Backbone interact. energy: -1.833 local terms energy: -99.842944 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -321.136742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.136742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.136742 (E_RNA) where: Base-Base interactions energy: -218.846 where: short stacking energy: -90.376 Base-Backbone interact. energy: -0.135 local terms energy: -102.155219 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -296.440950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.440950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.440950 (E_RNA) where: Base-Base interactions energy: -192.888 where: short stacking energy: -87.048 Base-Backbone interact. energy: -0.013 local terms energy: -103.539864 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -268.546006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.546006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.546006 (E_RNA) where: Base-Base interactions energy: -166.602 where: short stacking energy: -82.941 Base-Backbone interact. energy: 0.093 local terms energy: -102.037033 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -288.510562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.510562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.510562 (E_RNA) where: Base-Base interactions energy: -182.311 where: short stacking energy: -80.226 Base-Backbone interact. energy: -1.789 local terms energy: -104.410910 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -260.907342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.907342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.907342 (E_RNA) where: Base-Base interactions energy: -168.222 where: short stacking energy: -72.951 Base-Backbone interact. energy: -0.324 local terms energy: -92.360957 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -17.085 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -394.549643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.549643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549643 (E_RNA) where: Base-Base interactions energy: -269.336 where: short stacking energy: -115.554 Base-Backbone interact. energy: 1.169 local terms energy: -126.382597 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -33.377 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -368.567627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.567627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.567627 (E_RNA) where: Base-Base interactions energy: -249.253 where: short stacking energy: -100.196 Base-Backbone interact. energy: -0.282 local terms energy: -119.032872 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -27.018 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -342.810651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.810651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.810651 (E_RNA) where: Base-Base interactions energy: -231.002 where: short stacking energy: -95.316 Base-Backbone interact. energy: -0.129 local terms energy: -111.679972 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -344.472564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.472564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.472564 (E_RNA) where: Base-Base interactions energy: -233.102 where: short stacking energy: -104.092 Base-Backbone interact. energy: -0.335 local terms energy: -111.035903 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -325.641282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.641282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.641282 (E_RNA) where: Base-Base interactions energy: -224.572 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.195 local terms energy: -100.874612 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -307.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.594888 (E_RNA) where: Base-Base interactions energy: -203.572 where: short stacking energy: -77.432 Base-Backbone interact. energy: -0.404 local terms energy: -103.618444 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -298.573536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.573536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.573536 (E_RNA) where: Base-Base interactions energy: -190.954 where: short stacking energy: -82.373 Base-Backbone interact. energy: -0.293 local terms energy: -107.326171 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -278.186630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.186630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.186630 (E_RNA) where: Base-Base interactions energy: -189.126 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.059 local terms energy: -89.002049 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -22.178 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: 326 Temperature: 1.300000 Total energy: -251.191487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.191487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.191487 (E_RNA) where: Base-Base interactions energy: -151.035 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.156 local terms energy: -100.000823 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -17.774 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -259.643316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.643316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.643316 (E_RNA) where: Base-Base interactions energy: -182.218 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.135 local terms energy: -77.290754 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -13.158 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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -399.807528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.807528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.807528 (E_RNA) where: Base-Base interactions energy: -280.002 where: short stacking energy: -123.386 Base-Backbone interact. energy: 0.710 local terms energy: -120.516353 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -33.462 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -358.047850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.047850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.047850 (E_RNA) where: Base-Base interactions energy: -241.850 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.481 local terms energy: -115.717417 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -26.561 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -369.876373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.876373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.876373 (E_RNA) where: Base-Base interactions energy: -250.007 where: short stacking energy: -99.841 Base-Backbone interact. energy: 0.056 local terms energy: -119.925284 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -342.408056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.408056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.408056 (E_RNA) where: Base-Base interactions energy: -223.728 where: short stacking energy: -100.789 Base-Backbone interact. energy: -0.237 local terms energy: -118.443064 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -29.497 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -349.719639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.719639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.719639 (E_RNA) where: Base-Base interactions energy: -234.886 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.255 local terms energy: -114.578506 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -342.897686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.897686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.897686 (E_RNA) where: Base-Base interactions energy: -239.805 where: short stacking energy: -96.519 Base-Backbone interact. energy: 0.378 local terms energy: -103.470534 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -24.335 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: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -319.662244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.662244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.662244 (E_RNA) where: Base-Base interactions energy: -218.774 where: short stacking energy: -101.945 Base-Backbone interact. energy: -0.162 local terms energy: -100.727016 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -261.086120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.086120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.086120 (E_RNA) where: Base-Base interactions energy: -160.842 where: short stacking energy: -83.589 Base-Backbone interact. energy: -0.069 local terms energy: -100.175143 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -238.322921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.322921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.322921 (E_RNA) where: Base-Base interactions energy: -154.311 where: short stacking energy: -75.219 Base-Backbone interact. energy: -0.641 local terms energy: -83.371340 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -202.569339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.569339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.569339 (E_RNA) where: Base-Base interactions energy: -131.033 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.421 local terms energy: -71.114748 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -389.715831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.715831 (E_RNA) where: Base-Base interactions energy: -276.300 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.318 local terms energy: -113.097512 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -34.212 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -354.713199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.713199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.713199 (E_RNA) where: Base-Base interactions energy: -241.350 where: short stacking energy: -112.999 Base-Backbone interact. energy: -0.113 local terms energy: -113.250198 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -24.960 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: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -369.901374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.901374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.901374 (E_RNA) where: Base-Base interactions energy: -255.899 where: short stacking energy: -95.853 Base-Backbone interact. energy: -1.162 local terms energy: -112.840857 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -27.865 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -329.928723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.928723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.928723 (E_RNA) where: Base-Base interactions energy: -216.722 where: short stacking energy: -93.679 Base-Backbone interact. energy: -0.398 local terms energy: -112.808772 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -342.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.949283 (E_RNA) where: Base-Base interactions energy: -241.518 where: short stacking energy: -92.595 Base-Backbone interact. energy: -0.614 local terms energy: -100.817256 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -337.674293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.674293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.674293 (E_RNA) where: Base-Base interactions energy: -229.894 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.084 local terms energy: -107.695788 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -28.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -269.918757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.918757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.918757 (E_RNA) where: Base-Base interactions energy: -161.208 where: short stacking energy: -83.251 Base-Backbone interact. energy: -0.024 local terms energy: -108.687739 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -22.843 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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -319.624013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.624013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.624013 (E_RNA) where: Base-Base interactions energy: -215.301 where: short stacking energy: -94.355 Base-Backbone interact. energy: 0.806 local terms energy: -105.129465 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -219.637811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.637811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.637811 (E_RNA) where: Base-Base interactions energy: -133.901 where: short stacking energy: -59.653 Base-Backbone interact. energy: -1.511 local terms energy: -84.225477 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -10.682 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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -223.001730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.001730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.001730 (E_RNA) where: Base-Base interactions energy: -139.283 where: short stacking energy: -65.063 Base-Backbone interact. energy: -0.136 local terms energy: -83.582747 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -399.253560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.253560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.253560 (E_RNA) where: Base-Base interactions energy: -278.266 where: short stacking energy: -120.001 Base-Backbone interact. energy: -0.520 local terms energy: -120.466940 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -13.803 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -367.141525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.141525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.141525 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -97.060 Base-Backbone interact. energy: -1.119 local terms energy: -111.703355 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -29.194 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: 329 Temperature: 1.000000 Total energy: -348.328103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.328103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.328103 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -103.232 Base-Backbone interact. energy: -0.110 local terms energy: -110.806604 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -16.182 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -356.915556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.915556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.915556 (E_RNA) where: Base-Base interactions energy: -253.320 where: short stacking energy: -90.521 Base-Backbone interact. energy: 0.178 local terms energy: -103.773211 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -24.150 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -330.047352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.047352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.047352 (E_RNA) where: Base-Base interactions energy: -226.578 where: short stacking energy: -106.971 Base-Backbone interact. energy: -0.296 local terms energy: -103.174183 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -31.305 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: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -329.662476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.662476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.662476 (E_RNA) where: Base-Base interactions energy: -213.111 where: short stacking energy: -104.163 Base-Backbone interact. energy: -0.108 local terms energy: -116.444362 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -260.971061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.971061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.971061 (E_RNA) where: Base-Base interactions energy: -168.136 where: short stacking energy: -78.314 Base-Backbone interact. energy: -0.011 local terms energy: -92.823641 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -19.805 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: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -306.948416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948416 (E_RNA) where: Base-Base interactions energy: -219.903 where: short stacking energy: -88.362 Base-Backbone interact. energy: -0.145 local terms energy: -86.900460 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -1.625 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: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -217.585878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.585878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.585878 (E_RNA) where: Base-Base interactions energy: -138.405 where: short stacking energy: -66.689 Base-Backbone interact. energy: 1.010 local terms energy: -80.191123 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -223.177738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.177738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.177738 (E_RNA) where: Base-Base interactions energy: -138.072 where: short stacking energy: -72.091 Base-Backbone interact. energy: -0.587 local terms energy: -84.518904 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -19.661 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: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -388.647287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.647287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.647287 (E_RNA) where: Base-Base interactions energy: -269.909 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.044 local terms energy: -118.694090 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -379.024273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.024273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024273 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.797 local terms energy: -127.237076 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -30.555 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -353.205421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.205421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.205421 (E_RNA) where: Base-Base interactions energy: -238.619 where: short stacking energy: -93.661 Base-Backbone interact. energy: 1.506 local terms energy: -116.092217 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -346.802109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.802109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.802109 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.168 local terms energy: -117.330513 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -29.592 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -343.537029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.537029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.537029 (E_RNA) where: Base-Base interactions energy: -228.173 where: short stacking energy: -106.783 Base-Backbone interact. energy: -0.565 local terms energy: -114.798674 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -32.220 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -326.798650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.798650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.798650 (E_RNA) where: Base-Base interactions energy: -216.861 where: short stacking energy: -100.219 Base-Backbone interact. energy: -0.577 local terms energy: -109.360306 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -322.208462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.208462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.208462 (E_RNA) where: Base-Base interactions energy: -220.064 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.127 local terms energy: -102.017852 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -253.517616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.517616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.517616 (E_RNA) where: Base-Base interactions energy: -160.677 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.849 local terms energy: -91.991481 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -10.022 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -237.299864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.299864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.299864 (E_RNA) where: Base-Base interactions energy: -153.457 where: short stacking energy: -60.845 Base-Backbone interact. energy: -0.722 local terms energy: -83.120304 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -196.655135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.655135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.655135 (E_RNA) where: Base-Base interactions energy: -113.579 where: short stacking energy: -50.387 Base-Backbone interact. energy: -0.509 local terms energy: -82.566908 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -397.321327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.321327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.321327 (E_RNA) where: Base-Base interactions energy: -271.634 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.356 local terms energy: -125.331057 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -394.747410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.747410 (E_RNA) where: Base-Base interactions energy: -275.549 where: short stacking energy: -102.752 Base-Backbone interact. energy: -1.231 local terms energy: -117.967051 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -32.437 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -351.493887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.493887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.493887 (E_RNA) where: Base-Base interactions energy: -233.884 where: short stacking energy: -93.597 Base-Backbone interact. energy: -0.695 local terms energy: -116.914648 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -356.827961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.827961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.827961 (E_RNA) where: Base-Base interactions energy: -239.589 where: short stacking energy: -106.346 Base-Backbone interact. energy: -0.131 local terms energy: -117.108219 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -33.532 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: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -331.779687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.779687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.779687 (E_RNA) where: Base-Base interactions energy: -226.294 where: short stacking energy: -100.177 Base-Backbone interact. energy: 0.046 local terms energy: -105.532024 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -32.751 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: 331 Temperature: 1.150000 Total energy: -328.238419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.238419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.238419 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.721 local terms energy: -105.830054 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -25.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -316.318349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.318349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.318349 (E_RNA) where: Base-Base interactions energy: -217.847 where: short stacking energy: -98.499 Base-Backbone interact. energy: -0.031 local terms energy: -98.440580 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -13.753 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -259.000671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.000671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.000671 (E_RNA) where: Base-Base interactions energy: -163.663 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.365 local terms energy: -94.972342 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -250.552293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.552293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.552293 (E_RNA) where: Base-Base interactions energy: -160.605 where: short stacking energy: -74.865 Base-Backbone interact. energy: 3.483 local terms energy: -93.430629 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -15.054 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: 331 Temperature: 1.350000 Total energy: -239.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.107901 (E_RNA) where: Base-Base interactions energy: -153.768 where: short stacking energy: -65.467 Base-Backbone interact. energy: -0.293 local terms energy: -85.046649 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.879 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -406.682214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.682214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.682214 (E_RNA) where: Base-Base interactions energy: -283.138 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.339 local terms energy: -123.205063 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -369.982803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.982803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.982803 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -112.356 Base-Backbone interact. energy: -0.199 local terms energy: -109.117560 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -29.586 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: 332 Temperature: 1.000000 Total energy: -360.031361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.031361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.031361 (E_RNA) where: Base-Base interactions energy: -240.370 where: short stacking energy: -109.867 Base-Backbone interact. energy: 0.410 local terms energy: -120.070912 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -348.803803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.803803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.803803 (E_RNA) where: Base-Base interactions energy: -245.406 where: short stacking energy: -98.641 Base-Backbone interact. energy: -0.253 local terms energy: -103.145150 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -329.039962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.039962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.039962 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -90.686 Base-Backbone interact. energy: 2.072 local terms energy: -108.054586 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -341.599641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.599641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.599641 (E_RNA) where: Base-Base interactions energy: -237.094 where: short stacking energy: -87.637 Base-Backbone interact. energy: 0.358 local terms energy: -104.863853 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -318.304135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.304135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.304135 (E_RNA) where: Base-Base interactions energy: -224.495 where: short stacking energy: -98.097 Base-Backbone interact. energy: -0.181 local terms energy: -93.627973 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -13.355 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -246.608827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.608827 (E_RNA) where: Base-Base interactions energy: -148.114 where: short stacking energy: -76.250 Base-Backbone interact. energy: -0.674 local terms energy: -97.821178 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -245.719231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.719231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.719231 (E_RNA) where: Base-Base interactions energy: -170.833 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.159 local terms energy: -74.727136 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -11.457 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -238.197262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.197262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.197262 (E_RNA) where: Base-Base interactions energy: -140.732 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.150 local terms energy: -97.315333 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -399.395021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.395021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.395021 (E_RNA) where: Base-Base interactions energy: -273.176 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.287 local terms energy: -125.931283 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -33.114 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: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -374.456340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.456340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.456340 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.223 local terms energy: -109.021769 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -356.701717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.701717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.701717 (E_RNA) where: Base-Base interactions energy: -238.116 where: short stacking energy: -110.955 Base-Backbone interact. energy: -1.016 local terms energy: -117.569813 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -344.111906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.111906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.111906 (E_RNA) where: Base-Base interactions energy: -231.563 where: short stacking energy: -102.012 Base-Backbone interact. energy: -0.338 local terms energy: -112.211357 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -353.330891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.330891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.330891 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -100.032 Base-Backbone interact. energy: -0.168 local terms energy: -101.073401 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -332.074649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.074649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.074649 (E_RNA) where: Base-Base interactions energy: -218.850 where: short stacking energy: -102.485 Base-Backbone interact. energy: -0.173 local terms energy: -113.051719 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -28.518 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: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -280.138509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.138509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.138509 (E_RNA) where: Base-Base interactions energy: -190.919 where: short stacking energy: -79.094 Base-Backbone interact. energy: 0.340 local terms energy: -89.560137 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -255.844394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.844394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.844394 (E_RNA) where: Base-Base interactions energy: -172.868 where: short stacking energy: -62.134 Base-Backbone interact. energy: 1.132 local terms energy: -84.108412 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -11.966 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -247.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.595235 (E_RNA) where: Base-Base interactions energy: -152.249 where: short stacking energy: -77.108 Base-Backbone interact. energy: -0.750 local terms energy: -94.596065 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -9.622 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -296.747401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.747401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.747401 (E_RNA) where: Base-Base interactions energy: -204.238 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.179 local terms energy: -92.330346 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -24.888 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -378.542590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.542590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.542590 (E_RNA) where: Base-Base interactions energy: -256.927 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.850 local terms energy: -120.765921 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -391.295093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.295093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.295093 (E_RNA) where: Base-Base interactions energy: -270.597 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.066 local terms energy: -120.631515 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -19.417 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: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -353.482087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.482087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.482087 (E_RNA) where: Base-Base interactions energy: -245.878 where: short stacking energy: -103.453 Base-Backbone interact. energy: -0.790 local terms energy: -106.814033 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -360.300159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.300159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.300159 (E_RNA) where: Base-Base interactions energy: -238.174 where: short stacking energy: -113.101 Base-Backbone interact. energy: -0.223 local terms energy: -121.903440 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -329.466030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.466030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.466030 (E_RNA) where: Base-Base interactions energy: -215.818 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.638 local terms energy: -113.010223 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -335.992776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.992776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.992776 (E_RNA) where: Base-Base interactions energy: -230.341 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.380 local terms energy: -105.271675 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -19.905 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -303.283597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.283597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.283597 (E_RNA) where: Base-Base interactions energy: -207.748 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.160 local terms energy: -95.376062 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -18.286 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -276.959428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.959428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.959428 (E_RNA) where: Base-Base interactions energy: -186.978 where: short stacking energy: -68.915 Base-Backbone interact. energy: 0.176 local terms energy: -90.158326 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.295 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -292.161994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.161994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.161994 (E_RNA) where: Base-Base interactions energy: -208.529 where: short stacking energy: -90.909 Base-Backbone interact. energy: -0.106 local terms energy: -83.526645 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -2.764 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -243.887110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.887110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.887110 (E_RNA) where: Base-Base interactions energy: -153.811 where: short stacking energy: -77.682 Base-Backbone interact. energy: -0.105 local terms energy: -89.972076 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -16.550 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -381.022860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.022860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.022860 (E_RNA) where: Base-Base interactions energy: -261.843 where: short stacking energy: -105.186 Base-Backbone interact. energy: -1.794 local terms energy: -117.386143 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -30.318 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: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -365.543754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.543754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.543754 (E_RNA) where: Base-Base interactions energy: -253.483 where: short stacking energy: -110.062 Base-Backbone interact. energy: -0.684 local terms energy: -111.376292 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -380.332946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.332946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.332946 (E_RNA) where: Base-Base interactions energy: -263.396 where: short stacking energy: -106.470 Base-Backbone interact. energy: -0.174 local terms energy: -116.763700 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -29.364 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: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -340.445809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.445809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.445809 (E_RNA) where: Base-Base interactions energy: -231.696 where: short stacking energy: -102.474 Base-Backbone interact. energy: 0.189 local terms energy: -108.939445 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -341.262402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.262402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.262402 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -100.077 Base-Backbone interact. energy: 0.782 local terms energy: -113.903656 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -323.931500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.931500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.931500 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -95.065 Base-Backbone interact. energy: 0.360 local terms energy: -105.439441 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -18.978 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -343.629621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.629621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.629621 (E_RNA) where: Base-Base interactions energy: -239.464 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.791 local terms energy: -103.374635 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.490 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: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -304.082291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.082291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.082291 (E_RNA) where: Base-Base interactions energy: -203.141 where: short stacking energy: -87.225 Base-Backbone interact. energy: -1.229 local terms energy: -99.712223 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -9.345 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: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -278.412954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.412954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.412954 (E_RNA) where: Base-Base interactions energy: -181.843 where: short stacking energy: -81.781 Base-Backbone interact. energy: 0.721 local terms energy: -97.291652 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -10.355 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -197.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.666407 (E_RNA) where: Base-Base interactions energy: -107.737 where: short stacking energy: -64.869 Base-Backbone interact. energy: -0.295 local terms energy: -89.634310 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -14.708 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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -368.276352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.276352 (E_RNA) where: Base-Base interactions energy: -253.790 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.380 local terms energy: -114.107077 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -375.059485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.059485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059485 (E_RNA) where: Base-Base interactions energy: -257.975 where: short stacking energy: -100.111 Base-Backbone interact. energy: -0.263 local terms energy: -116.821464 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -377.556555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.556555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.556555 (E_RNA) where: Base-Base interactions energy: -266.584 where: short stacking energy: -111.390 Base-Backbone interact. energy: -1.047 local terms energy: -109.925801 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -342.804817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.804817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.804817 (E_RNA) where: Base-Base interactions energy: -231.084 where: short stacking energy: -96.975 Base-Backbone interact. energy: -0.112 local terms energy: -111.609112 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -329.268424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.268424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.268424 (E_RNA) where: Base-Base interactions energy: -222.787 where: short stacking energy: -97.869 Base-Backbone interact. energy: 0.542 local terms energy: -107.023647 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -350.614067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.614067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.614067 (E_RNA) where: Base-Base interactions energy: -233.282 where: short stacking energy: -115.689 Base-Backbone interact. energy: 1.016 local terms energy: -118.348672 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -32.166 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -307.334022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.334022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.334022 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -86.251 Base-Backbone interact. energy: -0.093 local terms energy: -96.995863 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -16.525 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -310.289037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.289037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.289037 (E_RNA) where: Base-Base interactions energy: -211.002 where: short stacking energy: -82.434 Base-Backbone interact. energy: -0.645 local terms energy: -98.641739 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -264.973265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.973265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.973265 (E_RNA) where: Base-Base interactions energy: -172.103 where: short stacking energy: -70.837 Base-Backbone interact. energy: -0.009 local terms energy: -92.861078 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -163.216723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.216723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.216723 (E_RNA) where: Base-Base interactions energy: -79.311 where: short stacking energy: -48.369 Base-Backbone interact. energy: -0.211 local terms energy: -83.694693 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -382.562677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.562677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.562677 (E_RNA) where: Base-Base interactions energy: -258.886 where: short stacking energy: -107.748 Base-Backbone interact. energy: -0.165 local terms energy: -123.511441 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -27.327 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -386.374663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.374663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.374663 (E_RNA) where: Base-Base interactions energy: -266.487 where: short stacking energy: -106.713 Base-Backbone interact. energy: -0.257 local terms energy: -119.630327 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -371.216651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.216651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.216651 (E_RNA) where: Base-Base interactions energy: -252.987 where: short stacking energy: -99.941 Base-Backbone interact. energy: -0.517 local terms energy: -117.712944 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -357.020668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.020668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.020668 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.100 local terms energy: -116.150295 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -35.470 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -342.463956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.463956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.463956 (E_RNA) where: Base-Base interactions energy: -236.056 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.326 local terms energy: -106.081359 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -322.471331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.471331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.471331 (E_RNA) where: Base-Base interactions energy: -214.267 where: short stacking energy: -95.930 Base-Backbone interact. energy: -0.824 local terms energy: -107.380127 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -312.780033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.780033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.780033 (E_RNA) where: Base-Base interactions energy: -217.963 where: short stacking energy: -84.829 Base-Backbone interact. energy: 2.594 local terms energy: -97.410667 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -22.035 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -253.540838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.540838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.540838 (E_RNA) where: Base-Base interactions energy: -162.262 where: short stacking energy: -68.812 Base-Backbone interact. energy: 2.545 local terms energy: -93.824304 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -15.166 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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -296.737542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.737542 (E_RNA) where: Base-Base interactions energy: -212.450 where: short stacking energy: -80.883 Base-Backbone interact. energy: -0.317 local terms energy: -83.970356 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -173.192495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.192495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.192495 (E_RNA) where: Base-Base interactions energy: -93.932 where: short stacking energy: -52.972 Base-Backbone interact. energy: -0.171 local terms energy: -79.089121 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -391.021347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.021347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.021347 (E_RNA) where: Base-Base interactions energy: -267.003 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.745 local terms energy: -123.272665 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -372.890889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.890889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.890889 (E_RNA) where: Base-Base interactions energy: -252.998 where: short stacking energy: -106.906 Base-Backbone interact. energy: -0.820 local terms energy: -119.072879 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -368.912930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.912930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.912930 (E_RNA) where: Base-Base interactions energy: -263.789 where: short stacking energy: -97.896 Base-Backbone interact. energy: -0.267 local terms energy: -104.856724 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -28.016 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: 338 Temperature: 1.050000 Total energy: -354.713000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.713000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.713000 (E_RNA) where: Base-Base interactions energy: -239.042 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.244 local terms energy: -115.427617 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -29.089 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: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -325.309227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.309227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.309227 (E_RNA) where: Base-Base interactions energy: -226.769 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.489 local terms energy: -98.051023 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -11.005 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: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -321.268188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.268188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.268188 (E_RNA) where: Base-Base interactions energy: -216.221 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.903 local terms energy: -104.143941 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -12.932 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: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -317.534678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.534678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.534678 (E_RNA) where: Base-Base interactions energy: -222.372 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.253 local terms energy: -94.909591 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -254.694029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.694029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.694029 (E_RNA) where: Base-Base interactions energy: -160.189 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.033 local terms energy: -94.471862 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -12.804 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: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -316.469518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.469518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.469518 (E_RNA) where: Base-Base interactions energy: -219.261 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.077 local terms energy: -97.131147 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -183.909398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.909398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.909398 (E_RNA) where: Base-Base interactions energy: -106.455 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.866 local terms energy: -76.589047 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -394.679204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.679204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.679204 (E_RNA) where: Base-Base interactions energy: -276.511 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.988 local terms energy: -117.179812 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -15.188 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -380.837057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.837057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.837057 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.630 local terms energy: -110.964478 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -359.354767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.354767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.354767 (E_RNA) where: Base-Base interactions energy: -250.670 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.149 local terms energy: -108.535681 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -26.550 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: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -345.752499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.752499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.752499 (E_RNA) where: Base-Base interactions energy: -229.253 where: short stacking energy: -101.936 Base-Backbone interact. energy: -1.001 local terms energy: -115.498549 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -325.994138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.994138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.994138 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -98.166 Base-Backbone interact. energy: 0.306 local terms energy: -114.784343 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -33.642 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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -333.520763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.520763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.520763 (E_RNA) where: Base-Base interactions energy: -227.944 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.032 local terms energy: -105.544441 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -29.357 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -318.313090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.313090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.313090 (E_RNA) where: Base-Base interactions energy: -216.584 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.750 local terms energy: -100.978810 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.535 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -313.674527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.674527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.674527 (E_RNA) where: Base-Base interactions energy: -212.814 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.302 local terms energy: -100.559378 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -24.623 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -260.356687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.356687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.356687 (E_RNA) where: Base-Base interactions energy: -171.577 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.133 local terms energy: -88.646683 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -181.927937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.927937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.927937 (E_RNA) where: Base-Base interactions energy: -99.996 where: short stacking energy: -50.822 Base-Backbone interact. energy: -0.353 local terms energy: -81.579063 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -392.677753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.677753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.677753 (E_RNA) where: Base-Base interactions energy: -276.095 where: short stacking energy: -106.972 Base-Backbone interact. energy: -1.257 local terms energy: -115.325571 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -12.569 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: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -380.990571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.990571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.990571 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.214 local terms energy: -116.214962 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.529 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -359.617338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.617338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.617338 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -100.624 Base-Backbone interact. energy: -0.105 local terms energy: -115.587739 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -28.185 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: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -349.055144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.055144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.055144 (E_RNA) where: Base-Base interactions energy: -228.777 where: short stacking energy: -104.655 Base-Backbone interact. energy: -0.098 local terms energy: -120.180443 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -325.055570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.055570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.055570 (E_RNA) where: Base-Base interactions energy: -215.691 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.536 local terms energy: -108.828473 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -312.616595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.616595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.616595 (E_RNA) where: Base-Base interactions energy: -210.954 where: short stacking energy: -87.969 Base-Backbone interact. energy: 0.192 local terms energy: -101.854719 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.714 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: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -338.340637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.340637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.340637 (E_RNA) where: Base-Base interactions energy: -234.803 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.615 local terms energy: -102.922587 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -305.494955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.494955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.494955 (E_RNA) where: Base-Base interactions energy: -209.691 where: short stacking energy: -89.380 Base-Backbone interact. energy: 0.047 local terms energy: -95.851371 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -254.367060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.367060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.367060 (E_RNA) where: Base-Base interactions energy: -165.777 where: short stacking energy: -78.739 Base-Backbone interact. energy: -0.336 local terms energy: -88.253894 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.359 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -170.224898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.224898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.224898 (E_RNA) where: Base-Base interactions energy: -95.510 where: short stacking energy: -48.887 Base-Backbone interact. energy: -0.414 local terms energy: -74.299987 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -392.556556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.556556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.556556 (E_RNA) where: Base-Base interactions energy: -269.445 where: short stacking energy: -109.675 Base-Backbone interact. energy: -0.409 local terms energy: -122.702274 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -32.796 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: 341 Temperature: 0.950000 Total energy: -360.650581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.650581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.650581 (E_RNA) where: Base-Base interactions energy: -255.661 where: short stacking energy: -103.990 Base-Backbone interact. energy: -0.846 local terms energy: -104.142857 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -381.898600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.898600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.898600 (E_RNA) where: Base-Base interactions energy: -259.647 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.319 local terms energy: -121.933180 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -31.162 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -323.785275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.785275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.785275 (E_RNA) where: Base-Base interactions energy: -215.534 where: short stacking energy: -94.583 Base-Backbone interact. energy: -0.098 local terms energy: -108.153000 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -17.028 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -321.804866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.804866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.804866 (E_RNA) where: Base-Base interactions energy: -216.901 where: short stacking energy: -93.152 Base-Backbone interact. energy: -0.664 local terms energy: -104.239848 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -21.710 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: 341 Temperature: 1.150000 Total energy: -328.545012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.545012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.545012 (E_RNA) where: Base-Base interactions energy: -233.984 where: short stacking energy: -99.729 Base-Backbone interact. energy: -0.074 local terms energy: -94.486998 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -17.238 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -315.417349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.417349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.417349 (E_RNA) where: Base-Base interactions energy: -214.119 where: short stacking energy: -87.798 Base-Backbone interact. energy: -0.107 local terms energy: -101.190967 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -266.225390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.225390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.225390 (E_RNA) where: Base-Base interactions energy: -179.608 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.300 local terms energy: -86.317068 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -278.169119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.169119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.169119 (E_RNA) where: Base-Base interactions energy: -178.748 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.030 local terms energy: -99.391111 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -18.469 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -192.743119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.743119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.743119 (E_RNA) where: Base-Base interactions energy: -123.963 where: short stacking energy: -74.879 Base-Backbone interact. energy: 1.078 local terms energy: -69.858178 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -397.011756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011756 (E_RNA) where: Base-Base interactions energy: -277.594 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.550 local terms energy: -118.866868 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -371.911122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.911122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.911122 (E_RNA) where: Base-Base interactions energy: -260.068 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.625 local terms energy: -111.218221 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -25.900 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -366.099721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.099721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.099721 (E_RNA) where: Base-Base interactions energy: -256.476 where: short stacking energy: -105.578 Base-Backbone interact. energy: -0.157 local terms energy: -109.466154 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.073 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -343.611425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.611425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.611425 (E_RNA) where: Base-Base interactions energy: -225.081 where: short stacking energy: -103.271 Base-Backbone interact. energy: -0.102 local terms energy: -118.427647 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -346.769748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.769748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.769748 (E_RNA) where: Base-Base interactions energy: -244.405 where: short stacking energy: -102.088 Base-Backbone interact. energy: -0.463 local terms energy: -101.901734 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -336.714350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.714350 (E_RNA) where: Base-Base interactions energy: -232.111 where: short stacking energy: -98.781 Base-Backbone interact. energy: -0.511 local terms energy: -104.093028 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -322.406078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.406078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.406078 (E_RNA) where: Base-Base interactions energy: -224.406 where: short stacking energy: -100.919 Base-Backbone interact. energy: -0.085 local terms energy: -97.915555 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -25.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -257.498672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.498672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.498672 (E_RNA) where: Base-Base interactions energy: -170.327 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.325 local terms energy: -86.846522 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -262.070680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.070680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.070680 (E_RNA) where: Base-Base interactions energy: -184.132 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.032 local terms energy: -77.906465 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -201.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.806610 (E_RNA) where: Base-Base interactions energy: -116.745 where: short stacking energy: -63.088 Base-Backbone interact. energy: -0.294 local terms energy: -84.767203 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -388.114795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.114795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.114795 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -112.632 Base-Backbone interact. energy: -0.133 local terms energy: -120.173057 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -375.772039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.772039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.772039 (E_RNA) where: Base-Base interactions energy: -258.471 where: short stacking energy: -104.255 Base-Backbone interact. energy: 0.539 local terms energy: -117.840546 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -373.320238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320238 (E_RNA) where: Base-Base interactions energy: -263.037 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.858 local terms energy: -109.424733 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -29.850 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: 343 Temperature: 1.050000 Total energy: -360.570984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.570984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.570984 (E_RNA) where: Base-Base interactions energy: -243.468 where: short stacking energy: -91.310 Base-Backbone interact. energy: -2.133 local terms energy: -114.970003 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -347.644848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.644848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.644848 (E_RNA) where: Base-Base interactions energy: -230.445 where: short stacking energy: -105.800 Base-Backbone interact. energy: 1.026 local terms energy: -118.226792 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -329.335141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.335141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.335141 (E_RNA) where: Base-Base interactions energy: -221.183 where: short stacking energy: -96.149 Base-Backbone interact. energy: -0.706 local terms energy: -107.446149 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -27.590 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: 343 Temperature: 1.200000 Total energy: -316.858321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.858321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.858321 (E_RNA) where: Base-Base interactions energy: -211.954 where: short stacking energy: -101.715 Base-Backbone interact. energy: 0.491 local terms energy: -105.395148 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -28.410 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -242.979559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.979559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.979559 (E_RNA) where: Base-Base interactions energy: -153.893 where: short stacking energy: -79.045 Base-Backbone interact. energy: -0.067 local terms energy: -89.020118 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -7.749 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -227.618495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.618495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.618495 (E_RNA) where: Base-Base interactions energy: -143.093 where: short stacking energy: -62.002 Base-Backbone interact. energy: 0.881 local terms energy: -85.406726 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -203.699893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.699893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.699893 (E_RNA) where: Base-Base interactions energy: -132.266 where: short stacking energy: -61.702 Base-Backbone interact. energy: 0.024 local terms energy: -71.458351 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -400.160441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.160441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.160441 (E_RNA) where: Base-Base interactions energy: -277.701 where: short stacking energy: -122.400 Base-Backbone interact. energy: -0.190 local terms energy: -122.269199 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -368.175189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.175189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.175189 (E_RNA) where: Base-Base interactions energy: -251.586 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.159 local terms energy: -116.430618 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -363.610994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.610994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.610994 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -96.461 Base-Backbone interact. energy: -0.378 local terms energy: -112.921715 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -23.100 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -358.377787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.377787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.377787 (E_RNA) where: Base-Base interactions energy: -249.496 where: short stacking energy: -95.990 Base-Backbone interact. energy: -0.815 local terms energy: -108.066663 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -334.612307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.612307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.612307 (E_RNA) where: Base-Base interactions energy: -219.681 where: short stacking energy: -102.999 Base-Backbone interact. energy: -1.343 local terms energy: -113.588355 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -324.993035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.993035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.993035 (E_RNA) where: Base-Base interactions energy: -216.834 where: short stacking energy: -104.413 Base-Backbone interact. energy: -0.098 local terms energy: -108.060313 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -306.237641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.237641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.237641 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -89.545 Base-Backbone interact. energy: -0.560 local terms energy: -101.161073 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -12.297 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: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -257.035896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.035896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.035896 (E_RNA) where: Base-Base interactions energy: -176.215 where: short stacking energy: -80.632 Base-Backbone interact. energy: 0.876 local terms energy: -81.696980 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -179.616050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.616050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.616050 (E_RNA) where: Base-Base interactions energy: -107.623 where: short stacking energy: -69.989 Base-Backbone interact. energy: -0.519 local terms energy: -71.474184 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -168.243589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.243589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.243589 (E_RNA) where: Base-Base interactions energy: -95.712 where: short stacking energy: -32.337 Base-Backbone interact. energy: 0.806 local terms energy: -73.337260 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -395.494545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494545 (E_RNA) where: Base-Base interactions energy: -275.112 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.237 local terms energy: -120.145620 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -362.396291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.396291 (E_RNA) where: Base-Base interactions energy: -251.242 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.965 local terms energy: -110.189734 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -367.823512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.823512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.823512 (E_RNA) where: Base-Base interactions energy: -259.172 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.182 local terms energy: -108.469694 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -18.446 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: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -341.008331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.008331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.008331 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -97.336 Base-Backbone interact. energy: 0.247 local terms energy: -118.478462 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -15.572 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: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -348.406683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.406683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.406683 (E_RNA) where: Base-Base interactions energy: -241.723 where: short stacking energy: -97.981 Base-Backbone interact. energy: -0.733 local terms energy: -105.950620 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -14.993 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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -333.587581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.587581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.587581 (E_RNA) where: Base-Base interactions energy: -220.411 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.069 local terms energy: -113.107844 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.473 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -319.932801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.932801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.932801 (E_RNA) where: Base-Base interactions energy: -213.857 where: short stacking energy: -94.598 Base-Backbone interact. energy: -0.149 local terms energy: -105.927365 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -256.398395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.398395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.398395 (E_RNA) where: Base-Base interactions energy: -172.422 where: short stacking energy: -82.636 Base-Backbone interact. energy: 0.138 local terms energy: -84.114170 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -173.528814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.528814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.528814 (E_RNA) where: Base-Base interactions energy: -93.709 where: short stacking energy: -42.495 Base-Backbone interact. energy: -0.373 local terms energy: -79.447442 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -115.498039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.498039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.498039 (E_RNA) where: Base-Base interactions energy: -52.713 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.435 local terms energy: -62.350163 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -12.280 flat angles P-C4'-P energy: -8.421 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: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -392.521905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.521905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.521905 (E_RNA) where: Base-Base interactions energy: -277.901 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.228 local terms energy: -114.392208 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -358.830777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.830777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.830777 (E_RNA) where: Base-Base interactions energy: -243.437 where: short stacking energy: -101.361 Base-Backbone interact. energy: 1.340 local terms energy: -116.733190 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -27.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -381.151437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.151437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.151437 (E_RNA) where: Base-Base interactions energy: -271.782 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.896 local terms energy: -108.473480 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -326.911070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.911070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.911070 (E_RNA) where: Base-Base interactions energy: -226.291 where: short stacking energy: -90.178 Base-Backbone interact. energy: -0.334 local terms energy: -100.286815 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -353.350586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.350586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.350586 (E_RNA) where: Base-Base interactions energy: -242.784 where: short stacking energy: -98.381 Base-Backbone interact. energy: 1.129 local terms energy: -111.695164 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -335.944460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.944460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.944460 (E_RNA) where: Base-Base interactions energy: -230.300 where: short stacking energy: -110.714 Base-Backbone interact. energy: -0.063 local terms energy: -105.581939 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -33.092 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: 346 Temperature: 1.200000 Total energy: -312.123523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.123523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.123523 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.267 local terms energy: -104.949882 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -251.775425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.775425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.775425 (E_RNA) where: Base-Base interactions energy: -162.481 where: short stacking energy: -69.448 Base-Backbone interact. energy: -0.993 local terms energy: -88.302262 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -203.399583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.399583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.399583 (E_RNA) where: Base-Base interactions energy: -121.600 where: short stacking energy: -59.811 Base-Backbone interact. energy: 0.270 local terms energy: -82.069749 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -11.207 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -131.822811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.822811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.822811 (E_RNA) where: Base-Base interactions energy: -56.568 where: short stacking energy: -36.513 Base-Backbone interact. energy: -0.380 local terms energy: -74.875191 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -387.539039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.539039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.539039 (E_RNA) where: Base-Base interactions energy: -261.756 where: short stacking energy: -110.647 Base-Backbone interact. energy: 0.351 local terms energy: -126.133791 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -374.644221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.644221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644221 (E_RNA) where: Base-Base interactions energy: -269.928 where: short stacking energy: -101.273 Base-Backbone interact. energy: -1.598 local terms energy: -103.117813 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -345.414543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.414543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.414543 (E_RNA) where: Base-Base interactions energy: -242.512 where: short stacking energy: -89.257 Base-Backbone interact. energy: -0.307 local terms energy: -102.595931 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -353.445249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.445249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.445249 (E_RNA) where: Base-Base interactions energy: -250.675 where: short stacking energy: -90.656 Base-Backbone interact. energy: -3.710 local terms energy: -99.060165 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -318.195010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.195010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.195010 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -90.040 Base-Backbone interact. energy: 0.605 local terms energy: -108.876742 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -326.173280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.173280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.173280 (E_RNA) where: Base-Base interactions energy: -221.569 where: short stacking energy: -105.290 Base-Backbone interact. energy: -0.248 local terms energy: -104.356230 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -320.431511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.431511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.431511 (E_RNA) where: Base-Base interactions energy: -213.266 where: short stacking energy: -91.370 Base-Backbone interact. energy: -0.028 local terms energy: -107.136912 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -198.293126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.293126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.293126 (E_RNA) where: Base-Base interactions energy: -123.076 where: short stacking energy: -56.807 Base-Backbone interact. energy: -0.356 local terms energy: -74.861316 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -242.483478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.483478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.483478 (E_RNA) where: Base-Base interactions energy: -158.245 where: short stacking energy: -58.284 Base-Backbone interact. energy: -0.345 local terms energy: -83.894384 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -125.009459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.009459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.009459 (E_RNA) where: Base-Base interactions energy: -42.226 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.125 local terms energy: -82.658464 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -389.276615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.276615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.276615 (E_RNA) where: Base-Base interactions energy: -274.998 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.821 local terms energy: -113.458160 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -388.203645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.203645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.203645 (E_RNA) where: Base-Base interactions energy: -266.941 where: short stacking energy: -116.554 Base-Backbone interact. energy: -0.173 local terms energy: -121.089791 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -365.381332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.381332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.381332 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -95.303 Base-Backbone interact. energy: -0.930 local terms energy: -110.976547 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -23.628 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: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -338.458539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.458539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.458539 (E_RNA) where: Base-Base interactions energy: -236.672 where: short stacking energy: -97.188 Base-Backbone interact. energy: -0.172 local terms energy: -101.614660 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -21.548 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -343.950208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.950208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.950208 (E_RNA) where: Base-Base interactions energy: -231.764 where: short stacking energy: -101.033 Base-Backbone interact. energy: -0.274 local terms energy: -111.912146 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -319.264334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.264334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.264334 (E_RNA) where: Base-Base interactions energy: -217.801 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.332 local terms energy: -101.131259 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -328.446215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446215 (E_RNA) where: Base-Base interactions energy: -221.092 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.337 local terms energy: -107.017247 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.658 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -218.765182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.765182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.765182 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -64.994 Base-Backbone interact. energy: -0.330 local terms energy: -78.359405 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -11.793 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -243.514137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.514137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.514137 (E_RNA) where: Base-Base interactions energy: -164.349 where: short stacking energy: -64.375 Base-Backbone interact. energy: 2.048 local terms energy: -81.212899 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -11.331 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: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -166.816066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.816066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.816066 (E_RNA) where: Base-Base interactions energy: -92.472 where: short stacking energy: -49.721 Base-Backbone interact. energy: -1.210 local terms energy: -73.134421 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -3.313 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -379.329885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.329885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.329885 (E_RNA) where: Base-Base interactions energy: -262.680 where: short stacking energy: -104.422 Base-Backbone interact. energy: -0.525 local terms energy: -116.125438 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -389.917262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.917262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917262 (E_RNA) where: Base-Base interactions energy: -264.840 where: short stacking energy: -110.770 Base-Backbone interact. energy: 0.522 local terms energy: -125.599329 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -359.118943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.118943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.118943 (E_RNA) where: Base-Base interactions energy: -251.093 where: short stacking energy: -89.368 Base-Backbone interact. energy: -1.048 local terms energy: -106.977224 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -338.955166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.955166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.955166 (E_RNA) where: Base-Base interactions energy: -221.578 where: short stacking energy: -99.619 Base-Backbone interact. energy: -0.714 local terms energy: -116.662607 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -15.262 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -313.246155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.246155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.246155 (E_RNA) where: Base-Base interactions energy: -213.165 where: short stacking energy: -93.810 Base-Backbone interact. energy: -0.949 local terms energy: -99.131500 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -315.434534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.434534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.434534 (E_RNA) where: Base-Base interactions energy: -220.005 where: short stacking energy: -100.349 Base-Backbone interact. energy: -0.740 local terms energy: -94.690058 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -306.854765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.854765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.854765 (E_RNA) where: Base-Base interactions energy: -210.233 where: short stacking energy: -96.593 Base-Backbone interact. energy: -0.150 local terms energy: -96.471646 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -250.440649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.440649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.440649 (E_RNA) where: Base-Base interactions energy: -163.401 where: short stacking energy: -70.684 Base-Backbone interact. energy: -0.382 local terms energy: -86.658029 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -206.359054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.359054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.359054 (E_RNA) where: Base-Base interactions energy: -126.350 where: short stacking energy: -56.456 Base-Backbone interact. energy: -0.265 local terms energy: -79.743352 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -11.043 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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -166.705974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.705974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.705974 (E_RNA) where: Base-Base interactions energy: -94.592 where: short stacking energy: -48.776 Base-Backbone interact. energy: 0.339 local terms energy: -72.452817 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -9.458 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -7.280 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -399.723629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.723629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.723629 (E_RNA) where: Base-Base interactions energy: -268.595 where: short stacking energy: -125.770 Base-Backbone interact. energy: 0.526 local terms energy: -131.654679 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -362.760041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.760041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.760041 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.263 local terms energy: -108.640825 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -353.841496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.841496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.841496 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -100.041 Base-Backbone interact. energy: -0.354 local terms energy: -101.205046 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.055 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -340.329613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.329613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.329613 (E_RNA) where: Base-Base interactions energy: -240.044 where: short stacking energy: -111.593 Base-Backbone interact. energy: -0.007 local terms energy: -100.277791 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -12.746 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: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -348.223434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.223434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.223434 (E_RNA) where: Base-Base interactions energy: -229.100 where: short stacking energy: -109.293 Base-Backbone interact. energy: -1.258 local terms energy: -117.865784 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -322.845582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.845582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.845582 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.273 local terms energy: -105.255467 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -321.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.423568 (E_RNA) where: Base-Base interactions energy: -208.361 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.859 local terms energy: -112.204247 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -280.832692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.832692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.832692 (E_RNA) where: Base-Base interactions energy: -166.819 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.114 local terms energy: -113.900448 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -199.779561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.779561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.779561 (E_RNA) where: Base-Base interactions energy: -118.235 where: short stacking energy: -58.751 Base-Backbone interact. energy: -0.154 local terms energy: -81.390439 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -134.620261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.620261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.620261 (E_RNA) where: Base-Base interactions energy: -64.713 where: short stacking energy: -40.874 Base-Backbone interact. energy: 2.306 local terms energy: -72.213001 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -400.026376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.026376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.026376 (E_RNA) where: Base-Base interactions energy: -270.360 where: short stacking energy: -118.911 Base-Backbone interact. energy: -0.100 local terms energy: -129.566917 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -373.740833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.740833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.740833 (E_RNA) where: Base-Base interactions energy: -272.570 where: short stacking energy: -103.351 Base-Backbone interact. energy: 0.311 local terms energy: -101.481254 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -365.375562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.375562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.375562 (E_RNA) where: Base-Base interactions energy: -256.969 where: short stacking energy: -94.535 Base-Backbone interact. energy: -1.812 local terms energy: -106.594671 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -341.127992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.127992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.127992 (E_RNA) where: Base-Base interactions energy: -224.643 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.936 local terms energy: -115.549009 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -322.249588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.249588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.249588 (E_RNA) where: Base-Base interactions energy: -216.644 where: short stacking energy: -86.213 Base-Backbone interact. energy: 0.302 local terms energy: -105.907390 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -22.018 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -315.703327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.703327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.703327 (E_RNA) where: Base-Base interactions energy: -213.966 where: short stacking energy: -100.813 Base-Backbone interact. energy: 1.484 local terms energy: -103.220800 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -308.799096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.799096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.799096 (E_RNA) where: Base-Base interactions energy: -208.674 where: short stacking energy: -89.055 Base-Backbone interact. energy: -0.265 local terms energy: -99.860027 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -20.932 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -323.046855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.046855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.046855 (E_RNA) where: Base-Base interactions energy: -219.910 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.453 local terms energy: -102.683567 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -13.756 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -216.776299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.776299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.776299 (E_RNA) where: Base-Base interactions energy: -134.822 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.186 local terms energy: -81.768328 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -116.814154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.814154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.814154 (E_RNA) where: Base-Base interactions energy: -51.732 where: short stacking energy: -47.913 Base-Backbone interact. energy: -1.364 local terms energy: -63.718049 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -390.252803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.252803 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.445 local terms energy: -126.428944 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -32.077 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: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -367.771574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.771574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.771574 (E_RNA) where: Base-Base interactions energy: -257.482 where: short stacking energy: -103.935 Base-Backbone interact. energy: -0.314 local terms energy: -109.975377 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -362.968645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.968645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.968645 (E_RNA) where: Base-Base interactions energy: -245.082 where: short stacking energy: -118.373 Base-Backbone interact. energy: -0.155 local terms energy: -117.731948 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -360.835278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835278 (E_RNA) where: Base-Base interactions energy: -245.474 where: short stacking energy: -88.502 Base-Backbone interact. energy: -0.408 local terms energy: -114.952807 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -19.102 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -332.335229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.335229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.335229 (E_RNA) where: Base-Base interactions energy: -228.999 where: short stacking energy: -103.536 Base-Backbone interact. energy: -0.166 local terms energy: -103.170327 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -26.691 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -327.743621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.743621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.743621 (E_RNA) where: Base-Base interactions energy: -217.520 where: short stacking energy: -91.027 Base-Backbone interact. energy: -0.729 local terms energy: -109.494233 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -303.550219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.550219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.550219 (E_RNA) where: Base-Base interactions energy: -195.842 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.261 local terms energy: -107.447161 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -256.573436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573436 (E_RNA) where: Base-Base interactions energy: -167.266 where: short stacking energy: -72.536 Base-Backbone interact. energy: -0.341 local terms energy: -88.966265 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -126.423752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.423752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.423752 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -43.648 Base-Backbone interact. energy: -0.254 local terms energy: -82.521513 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -7.032 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -187.810169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.810169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.810169 (E_RNA) where: Base-Base interactions energy: -113.325 where: short stacking energy: -51.864 Base-Backbone interact. energy: -0.303 local terms energy: -74.182951 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -9.324 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: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -394.576187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.576187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.576187 (E_RNA) where: Base-Base interactions energy: -265.178 where: short stacking energy: -115.165 Base-Backbone interact. energy: -0.123 local terms energy: -129.275161 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -358.684677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.684677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.684677 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -114.039 Base-Backbone interact. energy: -0.409 local terms energy: -119.280532 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -370.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.389964 (E_RNA) where: Base-Base interactions energy: -249.277 where: short stacking energy: -98.778 Base-Backbone interact. energy: -0.557 local terms energy: -120.555970 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -357.785635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.785635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.785635 (E_RNA) where: Base-Base interactions energy: -258.936 where: short stacking energy: -96.575 Base-Backbone interact. energy: 0.375 local terms energy: -99.224595 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -19.980 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -345.944123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.944123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.944123 (E_RNA) where: Base-Base interactions energy: -235.129 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.130 local terms energy: -110.685624 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -321.090474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.090474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090474 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.198 local terms energy: -104.347865 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -299.475114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.475114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.475114 (E_RNA) where: Base-Base interactions energy: -201.648 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.181 local terms energy: -97.646740 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -7.171 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -309.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.730712 (E_RNA) where: Base-Base interactions energy: -200.586 where: short stacking energy: -88.026 Base-Backbone interact. energy: -0.236 local terms energy: -108.908573 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -121.554456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.554456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.554456 (E_RNA) where: Base-Base interactions energy: -47.849 where: short stacking energy: -33.041 Base-Backbone interact. energy: -0.328 local terms energy: -73.377207 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: 1.820 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -184.266311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.266311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.266311 (E_RNA) where: Base-Base interactions energy: -107.339 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.116 local terms energy: -76.811094 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -372.265386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.265386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.265386 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -106.997 Base-Backbone interact. energy: -0.199 local terms energy: -123.723095 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -386.356711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.356711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.356711 (E_RNA) where: Base-Base interactions energy: -262.225 where: short stacking energy: -115.979 Base-Backbone interact. energy: -0.435 local terms energy: -123.697462 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -33.753 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -360.703601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.703601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.703601 (E_RNA) where: Base-Base interactions energy: -252.190 where: short stacking energy: -96.478 Base-Backbone interact. energy: 0.829 local terms energy: -109.342771 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -15.228 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -358.492301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.492301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.492301 (E_RNA) where: Base-Base interactions energy: -249.364 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.873 local terms energy: -108.255416 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -29.264 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: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -345.243595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.243595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.243595 (E_RNA) where: Base-Base interactions energy: -238.322 where: short stacking energy: -116.839 Base-Backbone interact. energy: -1.217 local terms energy: -105.703831 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -318.094192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.094192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.094192 (E_RNA) where: Base-Base interactions energy: -215.074 where: short stacking energy: -87.931 Base-Backbone interact. energy: -0.600 local terms energy: -102.419941 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -309.458167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.458167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.458167 (E_RNA) where: Base-Base interactions energy: -199.227 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.448 local terms energy: -109.782857 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -14.541 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: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -289.394679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.394679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.394679 (E_RNA) where: Base-Base interactions energy: -188.306 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.253 local terms energy: -100.836075 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -173.573001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.573001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.573001 (E_RNA) where: Base-Base interactions energy: -91.905 where: short stacking energy: -48.923 Base-Backbone interact. energy: -0.371 local terms energy: -81.297259 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -114.585395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.585395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.585395 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -32.782 Base-Backbone interact. energy: 0.028 local terms energy: -70.940895 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -374.824082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.824082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.824082 (E_RNA) where: Base-Base interactions energy: -246.708 where: short stacking energy: -116.068 Base-Backbone interact. energy: -0.397 local terms energy: -127.719686 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -393.682907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.682907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.682907 (E_RNA) where: Base-Base interactions energy: -269.907 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.364 local terms energy: -123.411721 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -362.142741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.142741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.142741 (E_RNA) where: Base-Base interactions energy: -256.954 where: short stacking energy: -104.572 Base-Backbone interact. energy: 2.541 local terms energy: -107.729882 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -30.120 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -358.882953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.882953 (E_RNA) where: Base-Base interactions energy: -255.434 where: short stacking energy: -100.108 Base-Backbone interact. energy: -0.481 local terms energy: -102.967892 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -24.508 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: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -344.336714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.336714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.336714 (E_RNA) where: Base-Base interactions energy: -225.206 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.103 local terms energy: -119.027770 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.479 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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -343.909720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.909720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.909720 (E_RNA) where: Base-Base interactions energy: -235.244 where: short stacking energy: -96.803 Base-Backbone interact. energy: -0.526 local terms energy: -108.140011 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -23.025 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -317.756459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.756459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.756459 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -92.184 Base-Backbone interact. energy: -1.023 local terms energy: -98.339178 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.671 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -284.712823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.712823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.712823 (E_RNA) where: Base-Base interactions energy: -187.179 where: short stacking energy: -73.646 Base-Backbone interact. energy: -0.177 local terms energy: -97.357026 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -19.065 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: 355 Temperature: 1.300000 Total energy: -195.000913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.000913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.000913 (E_RNA) where: Base-Base interactions energy: -117.181 where: short stacking energy: -61.992 Base-Backbone interact. energy: -0.554 local terms energy: -77.266289 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -9.861 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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -109.178912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.178912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.178912 (E_RNA) where: Base-Base interactions energy: -30.451 where: short stacking energy: -25.811 Base-Backbone interact. energy: 0.664 local terms energy: -79.392612 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: 4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -395.138784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.138784 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -119.917 Base-Backbone interact. energy: -0.166 local terms energy: -128.945281 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -36.338 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: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -361.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.784036 (E_RNA) where: Base-Base interactions energy: -237.521 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.114 local terms energy: -124.148482 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -367.377265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.377265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.377265 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.214 local terms energy: -113.724967 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -350.833981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.833981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.833981 (E_RNA) where: Base-Base interactions energy: -246.384 where: short stacking energy: -100.499 Base-Backbone interact. energy: -1.039 local terms energy: -103.410421 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -12.873 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -323.071750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.071750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.071750 (E_RNA) where: Base-Base interactions energy: -218.275 where: short stacking energy: -99.459 Base-Backbone interact. energy: -1.619 local terms energy: -103.177640 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -333.644387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.644387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.644387 (E_RNA) where: Base-Base interactions energy: -221.333 where: short stacking energy: -103.215 Base-Backbone interact. energy: 0.812 local terms energy: -113.123972 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -312.873245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.873245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.873245 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.243 local terms energy: -111.063106 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -19.321 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: 356 Temperature: 1.250000 Total energy: -305.825987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.825987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.825987 (E_RNA) where: Base-Base interactions energy: -217.284 where: short stacking energy: -91.104 Base-Backbone interact. energy: -0.006 local terms energy: -88.536200 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -21.772 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -180.365182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.365182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.365182 (E_RNA) where: Base-Base interactions energy: -102.302 where: short stacking energy: -59.919 Base-Backbone interact. energy: -0.141 local terms energy: -77.922412 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -124.758692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.758692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.758692 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -41.219 Base-Backbone interact. energy: 0.614 local terms energy: -83.599163 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -385.221465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.221465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.221465 (E_RNA) where: Base-Base interactions energy: -259.699 where: short stacking energy: -119.273 Base-Backbone interact. energy: -0.290 local terms energy: -125.232440 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -385.401931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401931 (E_RNA) where: Base-Base interactions energy: -267.945 where: short stacking energy: -114.635 Base-Backbone interact. energy: -1.538 local terms energy: -115.919150 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.169 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: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -363.148868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.148868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.148868 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.447 local terms energy: -124.135726 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -363.831662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.831662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.831662 (E_RNA) where: Base-Base interactions energy: -246.031 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.432 local terms energy: -117.368950 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.990 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -331.727529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.727529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.727529 (E_RNA) where: Base-Base interactions energy: -224.099 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.266 local terms energy: -107.363033 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -28.875 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -308.767444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.767444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.767444 (E_RNA) where: Base-Base interactions energy: -206.320 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.034 local terms energy: -102.413929 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -316.932815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.932815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932815 (E_RNA) where: Base-Base interactions energy: -225.423 where: short stacking energy: -93.794 Base-Backbone interact. energy: -0.652 local terms energy: -90.858229 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -294.684035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.684035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.684035 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -79.898 Base-Backbone interact. energy: 0.188 local terms energy: -103.245540 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -123.642064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.642064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.642064 (E_RNA) where: Base-Base interactions energy: -38.872 where: short stacking energy: -33.927 Base-Backbone interact. energy: -1.827 local terms energy: -82.942852 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -13.174 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -130.021416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.021416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.021416 (E_RNA) where: Base-Base interactions energy: -44.692 where: short stacking energy: -36.395 Base-Backbone interact. energy: -0.236 local terms energy: -85.093866 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -9.286 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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -381.377293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.377293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.377293 (E_RNA) where: Base-Base interactions energy: -262.536 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.449 local terms energy: -118.392845 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -31.351 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -372.382615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.382615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.382615 (E_RNA) where: Base-Base interactions energy: -254.331 where: short stacking energy: -103.484 Base-Backbone interact. energy: -0.061 local terms energy: -117.990342 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -33.614 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -368.845674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.845674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.845674 (E_RNA) where: Base-Base interactions energy: -246.155 where: short stacking energy: -97.796 Base-Backbone interact. energy: -0.315 local terms energy: -122.376041 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -345.929771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.929771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.929771 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.131 local terms energy: -114.148613 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -313.164991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.164991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.164991 (E_RNA) where: Base-Base interactions energy: -214.451 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.091 local terms energy: -98.623581 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -320.722169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.722169 (E_RNA) where: Base-Base interactions energy: -222.903 where: short stacking energy: -92.771 Base-Backbone interact. energy: -0.419 local terms energy: -97.399927 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -339.468488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.468488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.468488 (E_RNA) where: Base-Base interactions energy: -238.288 where: short stacking energy: -105.333 Base-Backbone interact. energy: 0.108 local terms energy: -101.288916 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.817 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: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -291.720294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.720294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.720294 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -76.790 Base-Backbone interact. energy: 0.495 local terms energy: -96.645352 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -130.691438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.691438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.691438 (E_RNA) where: Base-Base interactions energy: -43.197 where: short stacking energy: -43.197 Base-Backbone interact. energy: -0.127 local terms energy: -87.367227 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -14.266 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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -114.791671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.791671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.791671 (E_RNA) where: Base-Base interactions energy: -48.679 where: short stacking energy: -40.284 Base-Backbone interact. energy: 2.331 local terms energy: -68.443704 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -389.342589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.342589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.342589 (E_RNA) where: Base-Base interactions energy: -270.963 where: short stacking energy: -111.309 Base-Backbone interact. energy: 2.344 local terms energy: -120.723176 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -30.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -379.678737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.678737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.678737 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.630 local terms energy: -125.065989 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -367.849864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.849864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849864 (E_RNA) where: Base-Base interactions energy: -262.966 where: short stacking energy: -103.634 Base-Backbone interact. energy: -1.145 local terms energy: -103.739588 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -339.594022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.594022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.594022 (E_RNA) where: Base-Base interactions energy: -225.723 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.357 local terms energy: -113.513956 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -340.309316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.309316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.309316 (E_RNA) where: Base-Base interactions energy: -237.319 where: short stacking energy: -111.127 Base-Backbone interact. energy: -0.823 local terms energy: -102.167096 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -343.615515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.615515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.615515 (E_RNA) where: Base-Base interactions energy: -233.488 where: short stacking energy: -95.007 Base-Backbone interact. energy: 0.652 local terms energy: -110.779157 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.381 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -316.389654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.389654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.389654 (E_RNA) where: Base-Base interactions energy: -214.363 where: short stacking energy: -94.616 Base-Backbone interact. energy: 0.397 local terms energy: -102.423791 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -15.338 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: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -264.926628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.926628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.926628 (E_RNA) where: Base-Base interactions energy: -190.651 where: short stacking energy: -75.698 Base-Backbone interact. energy: -0.082 local terms energy: -74.193469 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -124.866156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.866156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.866156 (E_RNA) where: Base-Base interactions energy: -56.209 where: short stacking energy: -50.472 Base-Backbone interact. energy: 0.613 local terms energy: -69.269816 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -119.328844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.328844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.328844 (E_RNA) where: Base-Base interactions energy: -45.831 where: short stacking energy: -42.390 Base-Backbone interact. energy: -0.250 local terms energy: -73.248116 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -15.502 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -380.129446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.129446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.129446 (E_RNA) where: Base-Base interactions energy: -261.036 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.024 local terms energy: -119.069618 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -32.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -375.805984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.805984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.805984 (E_RNA) where: Base-Base interactions energy: -254.743 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.332 local terms energy: -120.731809 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -19.674 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: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -354.175342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.175342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.175342 (E_RNA) where: Base-Base interactions energy: -236.946 where: short stacking energy: -91.572 Base-Backbone interact. energy: 0.495 local terms energy: -117.724199 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -28.105 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -365.714780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.714780 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -102.742 Base-Backbone interact. energy: -0.370 local terms energy: -120.140061 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -27.428 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -348.294132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.294132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.294132 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.044 local terms energy: -110.409388 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -328.142291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.142291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.142291 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -104.502 Base-Backbone interact. energy: 0.085 local terms energy: -101.487261 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -308.327783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.327783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.327783 (E_RNA) where: Base-Base interactions energy: -204.349 where: short stacking energy: -88.626 Base-Backbone interact. energy: 1.710 local terms energy: -105.689001 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.867 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -274.374835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.374835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.374835 (E_RNA) where: Base-Base interactions energy: -197.779 where: short stacking energy: -76.705 Base-Backbone interact. energy: -0.596 local terms energy: -75.999729 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -120.661676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.661676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.661676 (E_RNA) where: Base-Base interactions energy: -50.451 where: short stacking energy: -34.820 Base-Backbone interact. energy: 0.771 local terms energy: -70.981591 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -112.287064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.287064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.287064 (E_RNA) where: Base-Base interactions energy: -42.157 where: short stacking energy: -37.121 Base-Backbone interact. energy: -0.389 local terms energy: -69.740629 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -8.464 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: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -390.301425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.301425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.301425 (E_RNA) where: Base-Base interactions energy: -260.544 where: short stacking energy: -118.158 Base-Backbone interact. energy: -0.074 local terms energy: -129.684027 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -375.907839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.907839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.907839 (E_RNA) where: Base-Base interactions energy: -258.428 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.137 local terms energy: -117.342903 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -19.124 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -362.539814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.539814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.539814 (E_RNA) where: Base-Base interactions energy: -251.388 where: short stacking energy: -102.385 Base-Backbone interact. energy: 0.542 local terms energy: -111.694418 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -356.470115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.470115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.470115 (E_RNA) where: Base-Base interactions energy: -240.096 where: short stacking energy: -99.205 Base-Backbone interact. energy: -1.228 local terms energy: -115.145947 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -344.241627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.241627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241627 (E_RNA) where: Base-Base interactions energy: -240.045 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.200 local terms energy: -103.996362 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -15.107 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: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -328.891724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.891724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.891724 (E_RNA) where: Base-Base interactions energy: -225.985 where: short stacking energy: -90.014 Base-Backbone interact. energy: 1.113 local terms energy: -104.020299 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -312.470342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.470342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.470342 (E_RNA) where: Base-Base interactions energy: -216.349 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.213 local terms energy: -95.907897 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -271.878056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.878056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.878056 (E_RNA) where: Base-Base interactions energy: -176.670 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.667 local terms energy: -94.541807 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -20.374 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -131.202645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.202645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.202645 (E_RNA) where: Base-Base interactions energy: -51.263 where: short stacking energy: -48.895 Base-Backbone interact. energy: 0.906 local terms energy: -80.846326 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -114.524574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.524574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.524574 (E_RNA) where: Base-Base interactions energy: -40.219 where: short stacking energy: -40.219 Base-Backbone interact. energy: 0.754 local terms energy: -75.060301 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -7.317 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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -394.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.668141 (E_RNA) where: Base-Base interactions energy: -272.445 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.447 local terms energy: -121.776498 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -389.808753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.808753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.808753 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -115.231 Base-Backbone interact. energy: -0.074 local terms energy: -125.041446 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -360.510003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.510003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.510003 (E_RNA) where: Base-Base interactions energy: -242.292 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.351 local terms energy: -117.866719 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.346 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -356.496553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.496553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.496553 (E_RNA) where: Base-Base interactions energy: -243.385 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.603 local terms energy: -112.508667 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -342.972570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.972570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.972570 (E_RNA) where: Base-Base interactions energy: -235.631 where: short stacking energy: -105.255 Base-Backbone interact. energy: -0.137 local terms energy: -107.205434 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -25.500 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: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -324.774047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.774047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.774047 (E_RNA) where: Base-Base interactions energy: -215.734 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.210 local terms energy: -108.829916 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -26.354 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -327.409438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.409438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409438 (E_RNA) where: Base-Base interactions energy: -224.195 where: short stacking energy: -88.128 Base-Backbone interact. energy: -0.400 local terms energy: -102.814132 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -296.334089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.334089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.334089 (E_RNA) where: Base-Base interactions energy: -205.879 where: short stacking energy: -94.538 Base-Backbone interact. energy: 0.781 local terms energy: -91.235970 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -21.808 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -121.806010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.806010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.806010 (E_RNA) where: Base-Base interactions energy: -46.610 where: short stacking energy: -44.855 Base-Backbone interact. energy: -0.055 local terms energy: -75.141463 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -8.206 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -159.904353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.904353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.904353 (E_RNA) where: Base-Base interactions energy: -94.418 where: short stacking energy: -51.770 Base-Backbone interact. energy: 1.324 local terms energy: -66.811118 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: 0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -375.551175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.551175 (E_RNA) where: Base-Base interactions energy: -263.150 where: short stacking energy: -95.917 Base-Backbone interact. energy: -1.578 local terms energy: -110.822978 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -390.704355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.704355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.704355 (E_RNA) where: Base-Base interactions energy: -261.578 where: short stacking energy: -115.727 Base-Backbone interact. energy: -0.061 local terms energy: -129.064930 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -358.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.004498 (E_RNA) where: Base-Base interactions energy: -249.044 where: short stacking energy: -105.164 Base-Backbone interact. energy: -0.287 local terms energy: -108.673951 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -348.441683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.441683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.441683 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -92.452 Base-Backbone interact. energy: 0.641 local terms energy: -95.604345 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -338.737210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.737210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.737210 (E_RNA) where: Base-Base interactions energy: -225.477 where: short stacking energy: -99.481 Base-Backbone interact. energy: -0.107 local terms energy: -113.152387 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -336.559875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.559875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559875 (E_RNA) where: Base-Base interactions energy: -229.870 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.832 local terms energy: -105.857773 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -317.260282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.260282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.260282 (E_RNA) where: Base-Base interactions energy: -216.843 where: short stacking energy: -78.238 Base-Backbone interact. energy: -0.154 local terms energy: -100.262630 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.432 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -308.223949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.223949 (E_RNA) where: Base-Base interactions energy: -200.557 where: short stacking energy: -86.841 Base-Backbone interact. energy: -0.752 local terms energy: -106.915361 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -24.311 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -127.376106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.376106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.376106 (E_RNA) where: Base-Base interactions energy: -50.669 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.096 local terms energy: -76.610526 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -149.492505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.492505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.492505 (E_RNA) where: Base-Base interactions energy: -82.097 where: short stacking energy: -45.410 Base-Backbone interact. energy: -0.359 local terms energy: -67.036890 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -390.452820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.452820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.452820 (E_RNA) where: Base-Base interactions energy: -268.297 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.298 local terms energy: -121.857551 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -34.364 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -377.881520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.881520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.881520 (E_RNA) where: Base-Base interactions energy: -261.816 where: short stacking energy: -109.042 Base-Backbone interact. energy: -0.648 local terms energy: -115.417635 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -363.258872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.258872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.258872 (E_RNA) where: Base-Base interactions energy: -242.324 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.568 local terms energy: -120.366828 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -358.345718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.345718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.345718 (E_RNA) where: Base-Base interactions energy: -237.716 where: short stacking energy: -114.623 Base-Backbone interact. energy: 0.842 local terms energy: -121.472057 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -32.100 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: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -343.165476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.165476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.165476 (E_RNA) where: Base-Base interactions energy: -233.828 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.223 local terms energy: -109.114375 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -329.059187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.059187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.059187 (E_RNA) where: Base-Base interactions energy: -223.335 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.113 local terms energy: -105.611331 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -308.038664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.038664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.038664 (E_RNA) where: Base-Base interactions energy: -215.313 where: short stacking energy: -96.252 Base-Backbone interact. energy: 1.490 local terms energy: -94.216621 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -14.820 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -298.030926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.030926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.030926 (E_RNA) where: Base-Base interactions energy: -199.193 where: short stacking energy: -81.118 Base-Backbone interact. energy: -0.920 local terms energy: -97.918059 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -162.621064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.621064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.621064 (E_RNA) where: Base-Base interactions energy: -96.409 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.185 local terms energy: -66.026745 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -113.081067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.081067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.081067 (E_RNA) where: Base-Base interactions energy: -45.536 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.233 local terms energy: -67.311294 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -396.010956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.010956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.010956 (E_RNA) where: Base-Base interactions energy: -273.020 where: short stacking energy: -118.126 Base-Backbone interact. energy: -0.700 local terms energy: -122.290238 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -369.532711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.532711 (E_RNA) where: Base-Base interactions energy: -268.153 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.168 local terms energy: -101.211849 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -13.569 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -364.890952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.890952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.890952 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.090 local terms energy: -113.192447 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -14.116 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -359.854198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.854198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.854198 (E_RNA) where: Base-Base interactions energy: -241.388 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.307 local terms energy: -118.159375 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -32.731 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -326.549169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.549169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.549169 (E_RNA) where: Base-Base interactions energy: -212.098 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.252 local terms energy: -114.199369 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -304.810577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.810577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.810577 (E_RNA) where: Base-Base interactions energy: -205.622 where: short stacking energy: -82.644 Base-Backbone interact. energy: -0.779 local terms energy: -98.409753 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -19.006 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -309.654178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.654178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.654178 (E_RNA) where: Base-Base interactions energy: -215.310 where: short stacking energy: -90.029 Base-Backbone interact. energy: -0.112 local terms energy: -94.232575 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -15.307 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: 365 Temperature: 1.250000 Total energy: -277.338071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.338071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.338071 (E_RNA) where: Base-Base interactions energy: -187.409 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.913 local terms energy: -89.016055 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -157.014843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.014843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.014843 (E_RNA) where: Base-Base interactions energy: -83.168 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.580 local terms energy: -73.266245 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -145.988743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.988743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.988743 (E_RNA) where: Base-Base interactions energy: -84.404 where: short stacking energy: -50.526 Base-Backbone interact. energy: 0.350 local terms energy: -61.935610 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -3.798 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -390.963811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.963811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.963811 (E_RNA) where: Base-Base interactions energy: -263.678 where: short stacking energy: -118.206 Base-Backbone interact. energy: -0.777 local terms energy: -126.508802 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -374.250930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.250930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.250930 (E_RNA) where: Base-Base interactions energy: -268.219 where: short stacking energy: -98.273 Base-Backbone interact. energy: -1.631 local terms energy: -104.401694 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -371.252104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.252104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.252104 (E_RNA) where: Base-Base interactions energy: -257.027 where: short stacking energy: -108.433 Base-Backbone interact. energy: 0.237 local terms energy: -114.462394 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -352.718928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.718928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.718928 (E_RNA) where: Base-Base interactions energy: -230.458 where: short stacking energy: -106.585 Base-Backbone interact. energy: -0.080 local terms energy: -122.180948 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -321.542011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.542011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.542011 (E_RNA) where: Base-Base interactions energy: -226.301 where: short stacking energy: -99.275 Base-Backbone interact. energy: -0.075 local terms energy: -95.166237 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -334.704587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.704587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.704587 (E_RNA) where: Base-Base interactions energy: -227.278 where: short stacking energy: -104.666 Base-Backbone interact. energy: 1.013 local terms energy: -108.439368 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -14.211 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: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -310.695041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.695041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.695041 (E_RNA) where: Base-Base interactions energy: -209.720 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.402 local terms energy: -100.573567 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.862 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: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -295.480675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.480675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.480675 (E_RNA) where: Base-Base interactions energy: -193.242 where: short stacking energy: -82.543 Base-Backbone interact. energy: 0.069 local terms energy: -102.307617 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -24.385 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: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -116.580347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.580347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.580347 (E_RNA) where: Base-Base interactions energy: -47.681 where: short stacking energy: -46.729 Base-Backbone interact. energy: 0.753 local terms energy: -69.652222 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -132.021547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.021547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.021547 (E_RNA) where: Base-Base interactions energy: -66.969 where: short stacking energy: -38.028 Base-Backbone interact. energy: -0.291 local terms energy: -64.761507 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -392.450672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.450672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.450672 (E_RNA) where: Base-Base interactions energy: -264.160 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.178 local terms energy: -128.112081 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -35.213 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -380.974098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.974098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.974098 (E_RNA) where: Base-Base interactions energy: -256.034 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.549 local terms energy: -124.390395 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -364.378792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.378792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.378792 (E_RNA) where: Base-Base interactions energy: -255.392 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.331 local terms energy: -108.656341 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -32.914 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -351.711998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.711998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.711998 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.027 local terms energy: -114.017673 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -332.146771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.146771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.146771 (E_RNA) where: Base-Base interactions energy: -223.945 where: short stacking energy: -99.344 Base-Backbone interact. energy: -0.611 local terms energy: -107.590805 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.176 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: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -336.489595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.489595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.489595 (E_RNA) where: Base-Base interactions energy: -225.539 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.631 local terms energy: -110.319004 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -338.965927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.965927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.965927 (E_RNA) where: Base-Base interactions energy: -233.223 where: short stacking energy: -100.211 Base-Backbone interact. energy: -0.732 local terms energy: -105.010596 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -297.003035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.003035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.003035 (E_RNA) where: Base-Base interactions energy: -205.244 where: short stacking energy: -96.248 Base-Backbone interact. energy: -0.022 local terms energy: -91.737784 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -135.257717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.257717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.257717 (E_RNA) where: Base-Base interactions energy: -48.747 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.209 local terms energy: -86.301791 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -5.649 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -125.372166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.372166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.372166 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -45.660 Base-Backbone interact. energy: -0.242 local terms energy: -74.072343 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -400.163149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.163149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.163149 (E_RNA) where: Base-Base interactions energy: -273.971 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.213 local terms energy: -125.979313 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -371.324098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.324098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.324098 (E_RNA) where: Base-Base interactions energy: -260.970 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.734 local terms energy: -109.620523 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -19.144 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: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -362.742836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.742836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.742836 (E_RNA) where: Base-Base interactions energy: -248.204 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.657 local terms energy: -113.881252 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -32.521 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: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -337.013723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.013723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.013723 (E_RNA) where: Base-Base interactions energy: -222.231 where: short stacking energy: -104.891 Base-Backbone interact. energy: -0.085 local terms energy: -114.697538 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -29.759 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -352.559858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.559858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.559858 (E_RNA) where: Base-Base interactions energy: -240.768 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.256 local terms energy: -111.535723 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -330.920297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.920297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.920297 (E_RNA) where: Base-Base interactions energy: -228.717 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.150 local terms energy: -102.053312 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -323.081851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.081851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.081851 (E_RNA) where: Base-Base interactions energy: -217.382 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.278 local terms energy: -105.421451 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -285.154140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.154140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.154140 (E_RNA) where: Base-Base interactions energy: -184.443 where: short stacking energy: -71.929 Base-Backbone interact. energy: -0.303 local terms energy: -100.408227 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -14.904 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -183.951186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.951186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.951186 (E_RNA) where: Base-Base interactions energy: -96.080 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.211 local terms energy: -87.660340 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -18.463 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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -107.375642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.375642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.375642 (E_RNA) where: Base-Base interactions energy: -57.083 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.821 local terms energy: -49.471043 where: bonds (distance) C4'-P energy: -8.205 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -395.843447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.843447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.843447 (E_RNA) where: Base-Base interactions energy: -279.071 where: short stacking energy: -122.248 Base-Backbone interact. energy: 0.081 local terms energy: -116.853290 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -390.824220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.824220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.824220 (E_RNA) where: Base-Base interactions energy: -268.184 where: short stacking energy: -113.048 Base-Backbone interact. energy: -0.423 local terms energy: -122.216950 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -359.316858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.316858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.316858 (E_RNA) where: Base-Base interactions energy: -250.333 where: short stacking energy: -99.931 Base-Backbone interact. energy: 1.062 local terms energy: -110.046466 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -14.861 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -349.626399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.626399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.626399 (E_RNA) where: Base-Base interactions energy: -232.036 where: short stacking energy: -110.196 Base-Backbone interact. energy: 0.087 local terms energy: -117.678025 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -328.356422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.356422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.356422 (E_RNA) where: Base-Base interactions energy: -215.369 where: short stacking energy: -104.301 Base-Backbone interact. energy: -0.509 local terms energy: -112.478127 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -311.785646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.785646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.785646 (E_RNA) where: Base-Base interactions energy: -215.923 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.037 local terms energy: -95.824953 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -19.175 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: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -311.006263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.006263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.006263 (E_RNA) where: Base-Base interactions energy: -214.843 where: short stacking energy: -92.280 Base-Backbone interact. energy: -0.690 local terms energy: -95.473446 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -286.245166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.245166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.245166 (E_RNA) where: Base-Base interactions energy: -195.730 where: short stacking energy: -85.526 Base-Backbone interact. energy: 0.279 local terms energy: -90.793620 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -136.478766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.478766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.478766 (E_RNA) where: Base-Base interactions energy: -66.521 where: short stacking energy: -46.290 Base-Backbone interact. energy: -0.386 local terms energy: -69.572043 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -114.094418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.094418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.094418 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.119 local terms energy: -65.749112 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -2.929 tors. eta vs tors. theta energy: -4.684 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -393.827522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.827522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.827522 (E_RNA) where: Base-Base interactions energy: -276.943 where: short stacking energy: -121.438 Base-Backbone interact. energy: 0.120 local terms energy: -117.004658 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -379.836555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.836555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.836555 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -104.052 Base-Backbone interact. energy: -0.576 local terms energy: -116.264974 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -362.806903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.806903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.806903 (E_RNA) where: Base-Base interactions energy: -234.232 where: short stacking energy: -108.332 Base-Backbone interact. energy: -1.258 local terms energy: -127.316547 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -360.881123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.881123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.881123 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -107.273 Base-Backbone interact. energy: -0.840 local terms energy: -108.767863 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -338.596304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.596304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.596304 (E_RNA) where: Base-Base interactions energy: -233.819 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.006 local terms energy: -104.771495 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -327.901901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.901901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.901901 (E_RNA) where: Base-Base interactions energy: -220.605 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.209 local terms energy: -107.087851 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -314.914915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.914915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.914915 (E_RNA) where: Base-Base interactions energy: -205.454 where: short stacking energy: -89.356 Base-Backbone interact. energy: -2.178 local terms energy: -107.283679 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -265.585944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.585944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.585944 (E_RNA) where: Base-Base interactions energy: -178.573 where: short stacking energy: -73.808 Base-Backbone interact. energy: -0.130 local terms energy: -86.883208 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -122.634896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.634896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.634896 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -39.110 Base-Backbone interact. energy: -0.712 local terms energy: -77.355282 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -9.729 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: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -136.720774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.720774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.720774 (E_RNA) where: Base-Base interactions energy: -75.147 where: short stacking energy: -47.160 Base-Backbone interact. energy: 1.624 local terms energy: -63.197683 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -8.461 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -393.123591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.123591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.123591 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.083 local terms energy: -127.296125 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -34.431 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -384.690823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.690823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.690823 (E_RNA) where: Base-Base interactions energy: -259.163 where: short stacking energy: -107.417 Base-Backbone interact. energy: 0.475 local terms energy: -126.002966 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -32.541 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -357.807325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.807325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.807325 (E_RNA) where: Base-Base interactions energy: -241.353 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.282 local terms energy: -116.171829 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.446 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -334.855562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.855562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.855562 (E_RNA) where: Base-Base interactions energy: -236.386 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.068 local terms energy: -98.401917 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -13.002 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -355.971744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.971744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.971744 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.414 local terms energy: -120.513944 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -28.511 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -325.672714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.672714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.672714 (E_RNA) where: Base-Base interactions energy: -223.241 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.151 local terms energy: -102.280668 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -310.156544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.156544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.156544 (E_RNA) where: Base-Base interactions energy: -196.114 where: short stacking energy: -85.128 Base-Backbone interact. energy: -0.026 local terms energy: -114.017150 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -26.827 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -248.122718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.122718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.122718 (E_RNA) where: Base-Base interactions energy: -161.472 where: short stacking energy: -74.443 Base-Backbone interact. energy: -1.061 local terms energy: -85.589716 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -136.994888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.994888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.994888 (E_RNA) where: Base-Base interactions energy: -58.255 where: short stacking energy: -53.190 Base-Backbone interact. energy: -0.145 local terms energy: -78.594790 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -118.717982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.717982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.717982 (E_RNA) where: Base-Base interactions energy: -45.546 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.254 local terms energy: -72.917588 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -393.612531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.612531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.612531 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -116.363 Base-Backbone interact. energy: 0.199 local terms energy: -126.150230 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -367.144481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.144481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.144481 (E_RNA) where: Base-Base interactions energy: -255.915 where: short stacking energy: -105.209 Base-Backbone interact. energy: -0.375 local terms energy: -110.854353 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -345.843393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.843393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.843393 (E_RNA) where: Base-Base interactions energy: -239.033 where: short stacking energy: -101.134 Base-Backbone interact. energy: -0.372 local terms energy: -106.438023 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -346.365425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.365425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.365425 (E_RNA) where: Base-Base interactions energy: -230.752 where: short stacking energy: -112.838 Base-Backbone interact. energy: -0.795 local terms energy: -114.818780 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -32.907 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -334.473787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.473787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.473787 (E_RNA) where: Base-Base interactions energy: -234.719 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.185 local terms energy: -99.570297 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -13.580 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: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -321.592189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.592189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.592189 (E_RNA) where: Base-Base interactions energy: -216.833 where: short stacking energy: -89.993 Base-Backbone interact. energy: -0.681 local terms energy: -104.078252 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -287.769686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.769686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.769686 (E_RNA) where: Base-Base interactions energy: -187.077 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.409 local terms energy: -100.283739 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -20.563 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -262.585277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.585277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.585277 (E_RNA) where: Base-Base interactions energy: -167.892 where: short stacking energy: -84.586 Base-Backbone interact. energy: 0.651 local terms energy: -95.343647 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -128.802013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.802013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.802013 (E_RNA) where: Base-Base interactions energy: -55.688 where: short stacking energy: -54.933 Base-Backbone interact. energy: -0.190 local terms energy: -72.923378 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -128.136801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.136801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.136801 (E_RNA) where: Base-Base interactions energy: -54.731 where: short stacking energy: -31.316 Base-Backbone interact. energy: -0.087 local terms energy: -73.319120 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -402.950181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.950181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.950181 (E_RNA) where: Base-Base interactions energy: -272.357 where: short stacking energy: -118.046 Base-Backbone interact. energy: -0.112 local terms energy: -130.481445 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -34.957 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -380.312937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.312937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312937 (E_RNA) where: Base-Base interactions energy: -263.536 where: short stacking energy: -110.931 Base-Backbone interact. energy: -1.145 local terms energy: -115.631409 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -14.083 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -345.547531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.547531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.547531 (E_RNA) where: Base-Base interactions energy: -233.516 where: short stacking energy: -106.737 Base-Backbone interact. energy: 0.276 local terms energy: -112.307187 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -28.428 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -360.305553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.305553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.305553 (E_RNA) where: Base-Base interactions energy: -253.669 where: short stacking energy: -118.200 Base-Backbone interact. energy: 0.792 local terms energy: -107.428932 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -16.767 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -359.289632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.289632 (E_RNA) where: Base-Base interactions energy: -239.688 where: short stacking energy: -101.612 Base-Backbone interact. energy: -1.226 local terms energy: -118.375732 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -330.963169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.963169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.963169 (E_RNA) where: Base-Base interactions energy: -225.723 where: short stacking energy: -101.480 Base-Backbone interact. energy: 0.715 local terms energy: -105.955314 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -301.266496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.266496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.266496 (E_RNA) where: Base-Base interactions energy: -201.056 where: short stacking energy: -92.990 Base-Backbone interact. energy: 0.015 local terms energy: -100.225856 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -253.031638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.031638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.031638 (E_RNA) where: Base-Base interactions energy: -159.337 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.305 local terms energy: -93.389642 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -119.728859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.728859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.728859 (E_RNA) where: Base-Base interactions energy: -50.460 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.198 local terms energy: -69.070970 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: 4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -108.502154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.502154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.502154 (E_RNA) where: Base-Base interactions energy: -45.963 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.274 local terms energy: -62.264955 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -399.635472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.635472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.635472 (E_RNA) where: Base-Base interactions energy: -265.183 where: short stacking energy: -118.625 Base-Backbone interact. energy: -1.141 local terms energy: -133.312050 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -371.209038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.209038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.209038 (E_RNA) where: Base-Base interactions energy: -262.693 where: short stacking energy: -106.706 Base-Backbone interact. energy: -0.972 local terms energy: -107.543585 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -342.554457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.554457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.554457 (E_RNA) where: Base-Base interactions energy: -229.482 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.023 local terms energy: -113.049784 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -18.687 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -343.808155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.808155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.808155 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -105.037 Base-Backbone interact. energy: 1.111 local terms energy: -118.406093 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -364.458737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.458737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.458737 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -113.466 Base-Backbone interact. energy: 0.053 local terms energy: -112.679374 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -30.027 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -355.654256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.654256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.654256 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -102.644 Base-Backbone interact. energy: -0.352 local terms energy: -102.812736 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -284.631807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.631807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.631807 (E_RNA) where: Base-Base interactions energy: -179.513 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.063 local terms energy: -105.056758 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -310.167930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.167930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.167930 (E_RNA) where: Base-Base interactions energy: -217.007 where: short stacking energy: -90.118 Base-Backbone interact. energy: -0.586 local terms energy: -92.575358 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -121.875570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.875570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.875570 (E_RNA) where: Base-Base interactions energy: -48.707 where: short stacking energy: -38.938 Base-Backbone interact. energy: 0.110 local terms energy: -73.279296 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -109.125089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.125089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.125089 (E_RNA) where: Base-Base interactions energy: -35.277 where: short stacking energy: -27.299 Base-Backbone interact. energy: 1.151 local terms energy: -74.999174 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: 3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -396.334089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.334089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.334089 (E_RNA) where: Base-Base interactions energy: -277.625 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.091 local terms energy: -118.618858 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -34.013 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -365.790467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.790467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.790467 (E_RNA) where: Base-Base interactions energy: -257.249 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.249 local terms energy: -108.292087 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -340.701676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.701676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.701676 (E_RNA) where: Base-Base interactions energy: -226.299 where: short stacking energy: -102.542 Base-Backbone interact. energy: -0.701 local terms energy: -113.701614 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -341.488320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.488320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.488320 (E_RNA) where: Base-Base interactions energy: -226.732 where: short stacking energy: -103.025 Base-Backbone interact. energy: -0.130 local terms energy: -114.626293 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -337.757380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.757380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.757380 (E_RNA) where: Base-Base interactions energy: -217.479 where: short stacking energy: -97.909 Base-Backbone interact. energy: 0.798 local terms energy: -121.075896 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -283.286916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.286916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.286916 (E_RNA) where: Base-Base interactions energy: -178.935 where: short stacking energy: -97.455 Base-Backbone interact. energy: -0.374 local terms energy: -103.977422 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -325.230457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.230457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.230457 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -98.967 Base-Backbone interact. energy: -0.320 local terms energy: -102.354711 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -30.073 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: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -306.933779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.933779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.933779 (E_RNA) where: Base-Base interactions energy: -206.986 where: short stacking energy: -90.731 Base-Backbone interact. energy: -0.156 local terms energy: -99.792280 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -119.072666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.072666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.072666 (E_RNA) where: Base-Base interactions energy: -51.045 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.381 local terms energy: -67.646572 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -112.459251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.459251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.459251 (E_RNA) where: Base-Base interactions energy: -41.829 where: short stacking energy: -41.829 Base-Backbone interact. energy: -0.600 local terms energy: -70.030698 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -399.836385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.836385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.836385 (E_RNA) where: Base-Base interactions energy: -274.432 where: short stacking energy: -113.981 Base-Backbone interact. energy: -0.702 local terms energy: -124.702431 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.169 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: 376 Temperature: 0.950000 Total energy: -372.558897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.558897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.558897 (E_RNA) where: Base-Base interactions energy: -259.874 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.359 local terms energy: -112.326364 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -350.253974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.253974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.253974 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.137 local terms energy: -116.779776 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -325.534929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.534929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.534929 (E_RNA) where: Base-Base interactions energy: -214.428 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.104 local terms energy: -111.003365 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -15.774 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -349.798272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.798272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.798272 (E_RNA) where: Base-Base interactions energy: -239.495 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.191 local terms energy: -110.111978 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -274.498195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.498195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.498195 (E_RNA) where: Base-Base interactions energy: -164.451 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.270 local terms energy: -109.777500 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -324.886263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.886263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.886263 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.550 local terms energy: -89.912633 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -300.017664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.017664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.017664 (E_RNA) where: Base-Base interactions energy: -209.880 where: short stacking energy: -91.032 Base-Backbone interact. energy: -0.622 local terms energy: -89.515732 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -123.569941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.569941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.569941 (E_RNA) where: Base-Base interactions energy: -56.192 where: short stacking energy: -50.189 Base-Backbone interact. energy: -0.314 local terms energy: -67.063694 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -110.814079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.814079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.814079 (E_RNA) where: Base-Base interactions energy: -39.385 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.144 local terms energy: -71.284452 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -391.877039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.877039 (E_RNA) where: Base-Base interactions energy: -277.958 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.151 local terms energy: -113.767307 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -33.897 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: 377 Temperature: 0.950000 Total energy: -380.165406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.165406 (E_RNA) where: Base-Base interactions energy: -267.611 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.360 local terms energy: -112.194587 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -349.681264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.681264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.681264 (E_RNA) where: Base-Base interactions energy: -236.986 where: short stacking energy: -101.592 Base-Backbone interact. energy: -0.626 local terms energy: -112.069066 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -29.356 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: 377 Temperature: 1.050000 Total energy: -341.578116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.578116 (E_RNA) where: Base-Base interactions energy: -219.128 where: short stacking energy: -97.996 Base-Backbone interact. energy: -0.178 local terms energy: -122.271926 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -330.012745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.012745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.012745 (E_RNA) where: Base-Base interactions energy: -207.752 where: short stacking energy: -93.751 Base-Backbone interact. energy: -0.597 local terms energy: -121.663962 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -351.455247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.455247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.455247 (E_RNA) where: Base-Base interactions energy: -250.269 where: short stacking energy: -102.391 Base-Backbone interact. energy: -0.428 local terms energy: -100.758313 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -262.082804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082804 (E_RNA) where: Base-Base interactions energy: -177.847 where: short stacking energy: -92.195 Base-Backbone interact. energy: 1.119 local terms energy: -85.354722 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -317.592748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.592748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.592748 (E_RNA) where: Base-Base interactions energy: -215.467 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.281 local terms energy: -101.844917 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -121.857674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.857674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.857674 (E_RNA) where: Base-Base interactions energy: -44.668 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.527 local terms energy: -76.662422 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -158.531724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.531724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.531724 (E_RNA) where: Base-Base interactions energy: -90.363 where: short stacking energy: -56.172 Base-Backbone interact. energy: 0.367 local terms energy: -68.535124 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -392.377337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.377337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.377337 (E_RNA) where: Base-Base interactions energy: -279.786 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.651 local terms energy: -111.940643 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -365.830492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.830492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.830492 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -109.873 Base-Backbone interact. energy: -0.332 local terms energy: -112.349468 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -332.507110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.507110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.507110 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -96.831 Base-Backbone interact. energy: 1.815 local terms energy: -99.110071 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -18.428 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: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -333.139653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.139653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.139653 (E_RNA) where: Base-Base interactions energy: -224.154 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.188 local terms energy: -108.797129 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -350.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.264086 (E_RNA) where: Base-Base interactions energy: -245.322 where: short stacking energy: -89.447 Base-Backbone interact. energy: -0.364 local terms energy: -104.578106 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -17.674 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -334.866396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.866396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.866396 (E_RNA) where: Base-Base interactions energy: -229.005 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.478 local terms energy: -105.383458 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -251.878144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.878144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.878144 (E_RNA) where: Base-Base interactions energy: -149.870 where: short stacking energy: -69.967 Base-Backbone interact. energy: -0.117 local terms energy: -101.891241 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -302.872694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.872694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.872694 (E_RNA) where: Base-Base interactions energy: -203.761 where: short stacking energy: -86.711 Base-Backbone interact. energy: -0.299 local terms energy: -98.813284 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -153.939183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.939183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.939183 (E_RNA) where: Base-Base interactions energy: -83.872 where: short stacking energy: -51.802 Base-Backbone interact. energy: -0.292 local terms energy: -69.775643 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -3.291 tors. eta vs tors. theta energy: -5.662 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -119.702308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.702308 (E_RNA) where: Base-Base interactions energy: -56.583 where: short stacking energy: -46.146 Base-Backbone interact. energy: -0.486 local terms energy: -62.633111 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -403.747420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.747420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.747420 (E_RNA) where: Base-Base interactions energy: -278.916 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.368 local terms energy: -124.462507 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -367.468835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.468835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.468835 (E_RNA) where: Base-Base interactions energy: -243.265 where: short stacking energy: -97.960 Base-Backbone interact. energy: -0.297 local terms energy: -123.907259 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -335.464233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.464233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.464233 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.206 local terms energy: -105.457445 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -355.919126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.919126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.919126 (E_RNA) where: Base-Base interactions energy: -247.608 where: short stacking energy: -97.055 Base-Backbone interact. energy: 0.423 local terms energy: -108.734129 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -22.804 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -344.593485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.593485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.593485 (E_RNA) where: Base-Base interactions energy: -237.683 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.181 local terms energy: -106.729143 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -25.425 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -300.981213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.981213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.981213 (E_RNA) where: Base-Base interactions energy: -204.759 where: short stacking energy: -94.776 Base-Backbone interact. energy: 2.425 local terms energy: -98.647235 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -251.548888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.548888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.548888 (E_RNA) where: Base-Base interactions energy: -155.055 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.113 local terms energy: -96.381209 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -303.111998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.111998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.111998 (E_RNA) where: Base-Base interactions energy: -205.217 where: short stacking energy: -85.200 Base-Backbone interact. energy: -0.324 local terms energy: -97.570135 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -136.225782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.225782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.225782 (E_RNA) where: Base-Base interactions energy: -60.898 where: short stacking energy: -33.266 Base-Backbone interact. energy: 0.170 local terms energy: -75.497917 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -120.703190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.703190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.703190 (E_RNA) where: Base-Base interactions energy: -49.707 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.220 local terms energy: -70.776040 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -401.188978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.188978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.188978 (E_RNA) where: Base-Base interactions energy: -276.391 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.167 local terms energy: -124.630907 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -19.775 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -378.539088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.539088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.539088 (E_RNA) where: Base-Base interactions energy: -271.123 where: short stacking energy: -111.347 Base-Backbone interact. energy: -0.296 local terms energy: -107.119910 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -362.252732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.252732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.252732 (E_RNA) where: Base-Base interactions energy: -253.224 where: short stacking energy: -94.271 Base-Backbone interact. energy: -0.362 local terms energy: -108.667169 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -340.162646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.162646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.162646 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -88.729 Base-Backbone interact. energy: -1.183 local terms energy: -105.043772 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -11.862 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -317.901447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.901447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.901447 (E_RNA) where: Base-Base interactions energy: -218.561 where: short stacking energy: -93.090 Base-Backbone interact. energy: -0.365 local terms energy: -98.975762 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.999 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -310.030577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.030577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.030577 (E_RNA) where: Base-Base interactions energy: -207.177 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.120 local terms energy: -102.733918 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -28.491 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -270.980033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.980033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.980033 (E_RNA) where: Base-Base interactions energy: -175.591 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.244 local terms energy: -95.144766 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -20.554 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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -298.873479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.873479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.873479 (E_RNA) where: Base-Base interactions energy: -195.251 where: short stacking energy: -88.668 Base-Backbone interact. energy: -0.090 local terms energy: -103.533215 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -123.455148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.455148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.455148 (E_RNA) where: Base-Base interactions energy: -44.532 where: short stacking energy: -44.532 Base-Backbone interact. energy: 0.826 local terms energy: -79.749602 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -6.369 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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -121.241087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.241087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.241087 (E_RNA) where: Base-Base interactions energy: -57.799 where: short stacking energy: -48.812 Base-Backbone interact. energy: 0.234 local terms energy: -63.676821 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -392.913678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.913678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.913678 (E_RNA) where: Base-Base interactions energy: -274.884 where: short stacking energy: -114.542 Base-Backbone interact. energy: -0.174 local terms energy: -117.855752 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -31.008 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -373.750267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.750267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.750267 (E_RNA) where: Base-Base interactions energy: -253.190 where: short stacking energy: -102.600 Base-Backbone interact. energy: 0.628 local terms energy: -121.188235 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -360.571705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.571705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571705 (E_RNA) where: Base-Base interactions energy: -249.826 where: short stacking energy: -103.743 Base-Backbone interact. energy: -1.509 local terms energy: -109.236441 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -346.719258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.719258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.719258 (E_RNA) where: Base-Base interactions energy: -241.516 where: short stacking energy: -108.555 Base-Backbone interact. energy: -0.728 local terms energy: -104.475102 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -28.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -319.123331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.123331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.123331 (E_RNA) where: Base-Base interactions energy: -211.232 where: short stacking energy: -93.529 Base-Backbone interact. energy: -0.037 local terms energy: -107.854411 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -303.235755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.235755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.235755 (E_RNA) where: Base-Base interactions energy: -202.848 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.513 local terms energy: -99.874916 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -24.347 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -253.358291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.358291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.358291 (E_RNA) where: Base-Base interactions energy: -158.659 where: short stacking energy: -73.976 Base-Backbone interact. energy: -0.112 local terms energy: -94.587739 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -296.862011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.862011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.862011 (E_RNA) where: Base-Base interactions energy: -195.907 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.336 local terms energy: -100.619127 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -21.285 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: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -111.291656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.291656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.291656 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -40.594 Base-Backbone interact. energy: 0.176 local terms energy: -70.712733 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -110.164448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.164448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.164448 (E_RNA) where: Base-Base interactions energy: -38.126 where: short stacking energy: -34.118 Base-Backbone interact. energy: 0.623 local terms energy: -72.660980 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: 2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -383.153368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.153368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.153368 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -108.527 Base-Backbone interact. energy: 0.287 local terms energy: -127.396122 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -32.687 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -385.795015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.795015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.795015 (E_RNA) where: Base-Base interactions energy: -266.946 where: short stacking energy: -116.485 Base-Backbone interact. energy: -0.670 local terms energy: -118.178809 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -346.259182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.259182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.259182 (E_RNA) where: Base-Base interactions energy: -226.280 where: short stacking energy: -97.128 Base-Backbone interact. energy: -1.093 local terms energy: -118.885960 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -17.793 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -358.967105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.967105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.967105 (E_RNA) where: Base-Base interactions energy: -262.116 where: short stacking energy: -105.189 Base-Backbone interact. energy: -0.605 local terms energy: -96.246090 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -331.577755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.577755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.577755 (E_RNA) where: Base-Base interactions energy: -217.269 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.171 local terms energy: -114.137315 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -25.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -301.292826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.292826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.292826 (E_RNA) where: Base-Base interactions energy: -198.945 where: short stacking energy: -85.788 Base-Backbone interact. energy: -0.105 local terms energy: -102.243388 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -272.251880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.251880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.251880 (E_RNA) where: Base-Base interactions energy: -161.903 where: short stacking energy: -79.919 Base-Backbone interact. energy: -0.303 local terms energy: -110.046343 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -19.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -253.771913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.771913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.771913 (E_RNA) where: Base-Base interactions energy: -170.554 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.249 local terms energy: -82.969126 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -13.035 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -125.956597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.956597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.956597 (E_RNA) where: Base-Base interactions energy: -57.793 where: short stacking energy: -41.265 Base-Backbone interact. energy: -0.280 local terms energy: -67.883350 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -107.800920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.800920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.800920 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.415 local terms energy: -70.482939 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: 3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -380.350210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.350210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.350210 (E_RNA) where: Base-Base interactions energy: -258.702 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.434 local terms energy: -121.214187 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -398.165605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.165605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.165605 (E_RNA) where: Base-Base interactions energy: -274.734 where: short stacking energy: -121.514 Base-Backbone interact. energy: -0.339 local terms energy: -123.092455 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -351.277121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.277121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.277121 (E_RNA) where: Base-Base interactions energy: -243.536 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.208 local terms energy: -107.533840 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.573 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -348.978834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.978834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.978834 (E_RNA) where: Base-Base interactions energy: -237.364 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.086 local terms energy: -111.528654 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -351.247728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.247728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.247728 (E_RNA) where: Base-Base interactions energy: -250.475 where: short stacking energy: -94.275 Base-Backbone interact. energy: -0.452 local terms energy: -100.320453 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -271.394074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.394074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.394074 (E_RNA) where: Base-Base interactions energy: -163.712 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.001 local terms energy: -107.680953 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -318.800364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.800364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.800364 (E_RNA) where: Base-Base interactions energy: -208.311 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.138 local terms energy: -110.352044 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -286.504996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.504996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.504996 (E_RNA) where: Base-Base interactions energy: -199.729 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.252 local terms energy: -86.524079 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -126.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.275186 (E_RNA) where: Base-Base interactions energy: -50.604 where: short stacking energy: -38.357 Base-Backbone interact. energy: -0.249 local terms energy: -75.421631 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -107.956149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.956149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.956149 (E_RNA) where: Base-Base interactions energy: -38.143 where: short stacking energy: -39.643 Base-Backbone interact. energy: 2.226 local terms energy: -72.039426 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -404.213579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.213579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.213579 (E_RNA) where: Base-Base interactions energy: -275.247 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.130 local terms energy: -128.836835 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -369.969502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.969502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.969502 (E_RNA) where: Base-Base interactions energy: -251.886 where: short stacking energy: -104.883 Base-Backbone interact. energy: 0.047 local terms energy: -118.130301 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -30.751 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: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -354.194138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.194138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.194138 (E_RNA) where: Base-Base interactions energy: -237.929 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.314 local terms energy: -115.951637 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -30.784 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -358.966654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.966654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.966654 (E_RNA) where: Base-Base interactions energy: -246.967 where: short stacking energy: -114.967 Base-Backbone interact. energy: -0.095 local terms energy: -111.905016 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -344.464986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.464986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.464986 (E_RNA) where: Base-Base interactions energy: -244.122 where: short stacking energy: -93.167 Base-Backbone interact. energy: 0.762 local terms energy: -101.104752 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -280.544875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.544875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.544875 (E_RNA) where: Base-Base interactions energy: -169.959 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.654 local terms energy: -109.932215 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -293.069906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.069906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.069906 (E_RNA) where: Base-Base interactions energy: -188.548 where: short stacking energy: -77.373 Base-Backbone interact. energy: 0.341 local terms energy: -104.862960 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -297.189525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.189525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.189525 (E_RNA) where: Base-Base interactions energy: -197.854 where: short stacking energy: -94.840 Base-Backbone interact. energy: 1.295 local terms energy: -100.630458 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -24.979 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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -129.633148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.633148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.633148 (E_RNA) where: Base-Base interactions energy: -58.291 where: short stacking energy: -42.094 Base-Backbone interact. energy: -1.165 local terms energy: -70.176924 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -118.117758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.117758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.117758 (E_RNA) where: Base-Base interactions energy: -39.245 where: short stacking energy: -39.560 Base-Backbone interact. energy: -0.448 local terms energy: -78.425307 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -400.016145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.016145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.016145 (E_RNA) where: Base-Base interactions energy: -269.860 where: short stacking energy: -116.676 Base-Backbone interact. energy: -0.258 local terms energy: -129.897499 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -32.023 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: 385 Temperature: 0.950000 Total energy: -366.504458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.504458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.504458 (E_RNA) where: Base-Base interactions energy: -246.048 where: short stacking energy: -102.788 Base-Backbone interact. energy: -0.417 local terms energy: -120.039466 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -348.965378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.965378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.965378 (E_RNA) where: Base-Base interactions energy: -223.750 where: short stacking energy: -97.171 Base-Backbone interact. energy: -0.365 local terms energy: -124.850319 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -29.684 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -354.742973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.742973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.742973 (E_RNA) where: Base-Base interactions energy: -237.866 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.174 local terms energy: -116.702987 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -355.888361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.888361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.888361 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.117 local terms energy: -118.013235 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -33.561 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: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -320.068058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.068058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.068058 (E_RNA) where: Base-Base interactions energy: -211.912 where: short stacking energy: -91.568 Base-Backbone interact. energy: 1.276 local terms energy: -109.432053 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -278.194843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.194843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.194843 (E_RNA) where: Base-Base interactions energy: -180.937 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.031 local terms energy: -97.226082 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -13.371 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: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -285.299062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.299062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.299062 (E_RNA) where: Base-Base interactions energy: -191.539 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.730 local terms energy: -93.029969 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -13.458 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -142.069567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.069567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.069567 (E_RNA) where: Base-Base interactions energy: -71.067 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.176 local terms energy: -70.826751 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -3.636 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: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -116.978123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.978123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.978123 (E_RNA) where: Base-Base interactions energy: -42.900 where: short stacking energy: -42.900 Base-Backbone interact. energy: -0.309 local terms energy: -73.768931 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -4.736 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -396.289726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.289726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.289726 (E_RNA) where: Base-Base interactions energy: -271.339 where: short stacking energy: -119.888 Base-Backbone interact. energy: 0.557 local terms energy: -125.508597 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -380.245114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.245114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.245114 (E_RNA) where: Base-Base interactions energy: -257.677 where: short stacking energy: -113.121 Base-Backbone interact. energy: -1.522 local terms energy: -121.045863 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -366.616851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.616851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.616851 (E_RNA) where: Base-Base interactions energy: -251.684 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.097 local terms energy: -114.835476 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -30.474 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -331.899109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.899109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.899109 (E_RNA) where: Base-Base interactions energy: -212.965 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.229 local terms energy: -118.705236 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -317.472736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.472736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.472736 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -89.471 Base-Backbone interact. energy: 0.145 local terms energy: -110.937055 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -26.899 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: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -342.807362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.807362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.807362 (E_RNA) where: Base-Base interactions energy: -240.443 where: short stacking energy: -104.679 Base-Backbone interact. energy: -0.168 local terms energy: -102.196702 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -16.174 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: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -263.827670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.827670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.827670 (E_RNA) where: Base-Base interactions energy: -174.207 where: short stacking energy: -77.772 Base-Backbone interact. energy: 1.391 local terms energy: -91.011333 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -268.080310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.080310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.080310 (E_RNA) where: Base-Base interactions energy: -175.091 where: short stacking energy: -83.772 Base-Backbone interact. energy: 1.141 local terms energy: -94.129874 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -18.109 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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -123.581403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.581403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.581403 (E_RNA) where: Base-Base interactions energy: -46.088 where: short stacking energy: -41.373 Base-Backbone interact. energy: -0.181 local terms energy: -77.311755 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -138.334597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.334597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.334597 (E_RNA) where: Base-Base interactions energy: -78.481 where: short stacking energy: -46.585 Base-Backbone interact. energy: -1.597 local terms energy: -58.257277 where: bonds (distance) C4'-P energy: -5.612 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: 3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -395.817736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.817736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.817736 (E_RNA) where: Base-Base interactions energy: -270.339 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.322 local terms energy: -125.156987 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.872 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: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -368.168915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.168915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.168915 (E_RNA) where: Base-Base interactions energy: -253.526 where: short stacking energy: -108.847 Base-Backbone interact. energy: -1.000 local terms energy: -113.642862 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -32.712 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: 387 Temperature: 1.000000 Total energy: -356.366039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.366039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.366039 (E_RNA) where: Base-Base interactions energy: -250.721 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.403 local terms energy: -105.242329 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -327.626678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.626678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.626678 (E_RNA) where: Base-Base interactions energy: -216.300 where: short stacking energy: -93.602 Base-Backbone interact. energy: -0.162 local terms energy: -111.164717 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -330.611048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.611048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.611048 (E_RNA) where: Base-Base interactions energy: -226.133 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.063 local terms energy: -104.415224 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -12.529 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -326.991208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.991208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.991208 (E_RNA) where: Base-Base interactions energy: -219.376 where: short stacking energy: -95.380 Base-Backbone interact. energy: -0.542 local terms energy: -107.072924 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -13.734 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -267.638965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.638965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.638965 (E_RNA) where: Base-Base interactions energy: -165.177 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.536 local terms energy: -101.925317 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -16.868 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -256.705075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.705075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.705075 (E_RNA) where: Base-Base interactions energy: -174.190 where: short stacking energy: -68.257 Base-Backbone interact. energy: -0.189 local terms energy: -82.326114 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -131.657812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.657812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.657812 (E_RNA) where: Base-Base interactions energy: -49.043 where: short stacking energy: -49.043 Base-Backbone interact. energy: 0.421 local terms energy: -83.035276 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -9.714 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -122.709195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.709195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.709195 (E_RNA) where: Base-Base interactions energy: -50.151 where: short stacking energy: -44.987 Base-Backbone interact. energy: 0.611 local terms energy: -73.168711 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -397.163210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.163210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.163210 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.253 local terms energy: -126.842820 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -375.577745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.577745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.577745 (E_RNA) where: Base-Base interactions energy: -259.416 where: short stacking energy: -116.554 Base-Backbone interact. energy: 0.227 local terms energy: -116.388061 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -27.806 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -355.733417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.733417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.733417 (E_RNA) where: Base-Base interactions energy: -254.434 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.331 local terms energy: -100.968098 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -322.567251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.567251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.567251 (E_RNA) where: Base-Base interactions energy: -207.275 where: short stacking energy: -102.420 Base-Backbone interact. energy: 0.375 local terms energy: -115.667044 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -325.859344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859344 (E_RNA) where: Base-Base interactions energy: -225.476 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.232 local terms energy: -100.151350 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -13.791 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: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -332.312643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.312643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.312643 (E_RNA) where: Base-Base interactions energy: -221.422 where: short stacking energy: -100.377 Base-Backbone interact. energy: -0.449 local terms energy: -110.441954 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -270.347756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.347756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.347756 (E_RNA) where: Base-Base interactions energy: -160.551 where: short stacking energy: -88.473 Base-Backbone interact. energy: -1.101 local terms energy: -108.696279 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -234.948981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.948981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.948981 (E_RNA) where: Base-Base interactions energy: -143.618 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.331 local terms energy: -91.000333 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -121.891797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.891797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.891797 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -31.829 Base-Backbone interact. energy: -0.489 local terms energy: -74.324201 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -120.716053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.716053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.716053 (E_RNA) where: Base-Base interactions energy: -45.025 where: short stacking energy: -35.384 Base-Backbone interact. energy: -0.201 local terms energy: -75.490451 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -3.152 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -395.368520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.368520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.368520 (E_RNA) where: Base-Base interactions energy: -272.242 where: short stacking energy: -122.769 Base-Backbone interact. energy: -0.283 local terms energy: -122.843477 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -35.057 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: 389 Temperature: 0.950000 Total energy: -372.971727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971727 (E_RNA) where: Base-Base interactions energy: -252.645 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.500 local terms energy: -119.827116 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -357.840718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.840718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840718 (E_RNA) where: Base-Base interactions energy: -250.828 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.400 local terms energy: -106.613202 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -29.289 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -338.516823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.516823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.516823 (E_RNA) where: Base-Base interactions energy: -225.679 where: short stacking energy: -100.391 Base-Backbone interact. energy: -0.059 local terms energy: -112.778881 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -322.377832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.377832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.377832 (E_RNA) where: Base-Base interactions energy: -216.987 where: short stacking energy: -98.454 Base-Backbone interact. energy: -0.275 local terms energy: -105.115069 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -343.276131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.276131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.276131 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -104.172 Base-Backbone interact. energy: -0.299 local terms energy: -108.483017 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -29.702 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -273.538659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.538659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.538659 (E_RNA) where: Base-Base interactions energy: -174.754 where: short stacking energy: -97.157 Base-Backbone interact. energy: -0.285 local terms energy: -98.499912 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -236.374105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.374105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.374105 (E_RNA) where: Base-Base interactions energy: -152.549 where: short stacking energy: -77.957 Base-Backbone interact. energy: -0.293 local terms energy: -83.532060 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -127.121533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.121533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.121533 (E_RNA) where: Base-Base interactions energy: -65.447 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.103 local terms energy: -61.571460 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -2.822 tors. eta vs tors. theta energy: -7.728 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -129.447216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.447216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.447216 (E_RNA) where: Base-Base interactions energy: -47.030 where: short stacking energy: -31.494 Base-Backbone interact. energy: -0.337 local terms energy: -82.080114 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -8.313 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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -384.256542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.256542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.256542 (E_RNA) where: Base-Base interactions energy: -264.839 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.545 local terms energy: -118.872873 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -380.122187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122187 (E_RNA) where: Base-Base interactions energy: -260.225 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.101 local terms energy: -119.796302 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -339.076761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.076761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.076761 (E_RNA) where: Base-Base interactions energy: -233.459 where: short stacking energy: -93.944 Base-Backbone interact. energy: -0.127 local terms energy: -105.490749 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -21.914 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -350.371225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.371225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.371225 (E_RNA) where: Base-Base interactions energy: -249.928 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.328 local terms energy: -100.114981 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -29.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -346.383214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.383214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.383214 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.891 local terms energy: -109.865152 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -307.164373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.164373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.164373 (E_RNA) where: Base-Base interactions energy: -200.345 where: short stacking energy: -91.862 Base-Backbone interact. energy: -0.107 local terms energy: -106.712827 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -271.823978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.823978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.823978 (E_RNA) where: Base-Base interactions energy: -168.409 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.011 local terms energy: -103.403840 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -253.292607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.292607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.292607 (E_RNA) where: Base-Base interactions energy: -165.622 where: short stacking energy: -76.149 Base-Backbone interact. energy: -0.756 local terms energy: -86.914648 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -18.451 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -135.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.545207 (E_RNA) where: Base-Base interactions energy: -61.938 where: short stacking energy: -44.290 Base-Backbone interact. energy: 0.207 local terms energy: -73.814046 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -2.189 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -116.831292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.831292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.831292 (E_RNA) where: Base-Base interactions energy: -42.154 where: short stacking energy: -35.895 Base-Backbone interact. energy: -0.454 local terms energy: -74.222585 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -376.326147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.326147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.326147 (E_RNA) where: Base-Base interactions energy: -252.975 where: short stacking energy: -102.687 Base-Backbone interact. energy: 0.309 local terms energy: -123.660675 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -389.208939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.208939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.208939 (E_RNA) where: Base-Base interactions energy: -260.388 where: short stacking energy: -116.542 Base-Backbone interact. energy: -0.031 local terms energy: -128.790108 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -346.876436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.876436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.876436 (E_RNA) where: Base-Base interactions energy: -233.249 where: short stacking energy: -106.373 Base-Backbone interact. energy: 4.594 local terms energy: -118.220785 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -20.059 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: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -351.147408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.147408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.147408 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.616 local terms energy: -102.240751 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -17.482 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -353.969231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.969231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.969231 (E_RNA) where: Base-Base interactions energy: -243.659 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.539 local terms energy: -109.771260 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -304.224281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.224281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.224281 (E_RNA) where: Base-Base interactions energy: -205.780 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.165 local terms energy: -98.279721 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -20.487 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: 391 Temperature: 1.200000 Total energy: -264.472132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.472132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.472132 (E_RNA) where: Base-Base interactions energy: -168.457 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.310 local terms energy: -95.705213 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -259.505016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.505016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.505016 (E_RNA) where: Base-Base interactions energy: -170.199 where: short stacking energy: -74.724 Base-Backbone interact. energy: 1.308 local terms energy: -90.614220 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -126.490354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.490354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.490354 (E_RNA) where: Base-Base interactions energy: -45.176 where: short stacking energy: -25.799 Base-Backbone interact. energy: -1.306 local terms energy: -80.008206 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: 3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -122.454896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.454896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.454896 (E_RNA) where: Base-Base interactions energy: -48.398 where: short stacking energy: -48.987 Base-Backbone interact. energy: -0.484 local terms energy: -73.573155 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -392.714907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.714907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.714907 (E_RNA) where: Base-Base interactions energy: -269.802 where: short stacking energy: -118.426 Base-Backbone interact. energy: -0.288 local terms energy: -122.625128 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -16.673 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -380.978960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.978960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.978960 (E_RNA) where: Base-Base interactions energy: -258.939 where: short stacking energy: -113.207 Base-Backbone interact. energy: -1.007 local terms energy: -121.032093 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -33.636 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: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -353.672111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.672111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.672111 (E_RNA) where: Base-Base interactions energy: -242.968 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.212 local terms energy: -110.491725 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -28.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -332.504316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.504316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.504316 (E_RNA) where: Base-Base interactions energy: -214.724 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.752 local terms energy: -117.028326 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -30.011 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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -346.913565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.913565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.913565 (E_RNA) where: Base-Base interactions energy: -239.437 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.152 local terms energy: -107.324463 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -326.843556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.843556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.843556 (E_RNA) where: Base-Base interactions energy: -221.836 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.214 local terms energy: -104.794010 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -279.412905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.412905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.412905 (E_RNA) where: Base-Base interactions energy: -186.760 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.575 local terms energy: -92.077756 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -20.019 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: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -253.826326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.826326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.826326 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -77.461 Base-Backbone interact. energy: 0.842 local terms energy: -94.336924 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -113.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.991910 (E_RNA) where: Base-Base interactions energy: -41.041 where: short stacking energy: -26.984 Base-Backbone interact. energy: -0.147 local terms energy: -72.803477 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -154.146632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.146632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.146632 (E_RNA) where: Base-Base interactions energy: -85.325 where: short stacking energy: -34.390 Base-Backbone interact. energy: -0.518 local terms energy: -68.303929 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.785 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -399.324751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.324751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.324751 (E_RNA) where: Base-Base interactions energy: -270.739 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.153 local terms energy: -128.433607 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -382.636670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.636670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.636670 (E_RNA) where: Base-Base interactions energy: -265.805 where: short stacking energy: -107.197 Base-Backbone interact. energy: 0.239 local terms energy: -117.071067 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -369.125744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.125744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.125744 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.349 local terms energy: -116.797251 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -346.355142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.355142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.355142 (E_RNA) where: Base-Base interactions energy: -231.660 where: short stacking energy: -105.927 Base-Backbone interact. energy: -1.044 local terms energy: -113.651169 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -34.338 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -326.106719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.106719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.106719 (E_RNA) where: Base-Base interactions energy: -216.211 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.213 local terms energy: -109.682553 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -319.516657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.516657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.516657 (E_RNA) where: Base-Base interactions energy: -215.526 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.337 local terms energy: -103.652910 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -294.701865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.701865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.701865 (E_RNA) where: Base-Base interactions energy: -202.451 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.180 local terms energy: -92.071089 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -259.517055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.517055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.517055 (E_RNA) where: Base-Base interactions energy: -160.047 where: short stacking energy: -74.440 Base-Backbone interact. energy: -0.540 local terms energy: -98.930572 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -14.969 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -116.938466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.938466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.938466 (E_RNA) where: Base-Base interactions energy: -48.798 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.209 local terms energy: -67.930993 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -3.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -174.346247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.346247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.346247 (E_RNA) where: Base-Base interactions energy: -90.992 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.078 local terms energy: -83.276160 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -5.301 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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -390.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.186052 (E_RNA) where: Base-Base interactions energy: -262.384 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.739 local terms energy: -127.063143 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -375.595033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.595033 (E_RNA) where: Base-Base interactions energy: -255.539 where: short stacking energy: -103.143 Base-Backbone interact. energy: 0.100 local terms energy: -120.156229 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -31.123 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: 394 Temperature: 1.000000 Total energy: -362.659394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.659394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.659394 (E_RNA) where: Base-Base interactions energy: -241.548 where: short stacking energy: -101.870 Base-Backbone interact. energy: -0.514 local terms energy: -120.597546 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -363.510641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.510641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.510641 (E_RNA) where: Base-Base interactions energy: -249.427 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.248 local terms energy: -113.835637 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -14.365 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: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -334.138676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.138676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.138676 (E_RNA) where: Base-Base interactions energy: -224.692 where: short stacking energy: -99.543 Base-Backbone interact. energy: -0.021 local terms energy: -109.425579 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -317.711811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.711811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.711811 (E_RNA) where: Base-Base interactions energy: -223.696 where: short stacking energy: -90.943 Base-Backbone interact. energy: 2.051 local terms energy: -96.066785 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -301.869544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.869544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.869544 (E_RNA) where: Base-Base interactions energy: -199.419 where: short stacking energy: -88.832 Base-Backbone interact. energy: -0.116 local terms energy: -102.333714 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -21.850 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -241.105330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105330 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.651 local terms energy: -90.013868 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -18.097 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: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -169.079613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.079613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.079613 (E_RNA) where: Base-Base interactions energy: -86.521 where: short stacking energy: -57.330 Base-Backbone interact. energy: -0.095 local terms energy: -82.463007 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -124.507036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.507036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.507036 (E_RNA) where: Base-Base interactions energy: -50.556 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.606 local terms energy: -73.344477 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: 0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -395.471274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.471274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.471274 (E_RNA) where: Base-Base interactions energy: -270.617 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.189 local terms energy: -124.665317 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -371.021217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.021217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.021217 (E_RNA) where: Base-Base interactions energy: -251.120 where: short stacking energy: -110.189 Base-Backbone interact. energy: -1.456 local terms energy: -118.444705 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -368.381926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.381926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.381926 (E_RNA) where: Base-Base interactions energy: -256.322 where: short stacking energy: -103.418 Base-Backbone interact. energy: -0.258 local terms energy: -111.802429 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -28.933 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: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -346.355940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.355940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.355940 (E_RNA) where: Base-Base interactions energy: -241.981 where: short stacking energy: -112.765 Base-Backbone interact. energy: -0.140 local terms energy: -104.234774 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -327.956127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.956127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.956127 (E_RNA) where: Base-Base interactions energy: -222.744 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.663 local terms energy: -104.549377 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -319.365473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.365473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.365473 (E_RNA) where: Base-Base interactions energy: -217.676 where: short stacking energy: -94.899 Base-Backbone interact. energy: -0.677 local terms energy: -101.012498 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -18.599 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: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -271.150509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.150509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.150509 (E_RNA) where: Base-Base interactions energy: -174.839 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.454 local terms energy: -95.856615 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -18.102 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -253.983242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.983242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.983242 (E_RNA) where: Base-Base interactions energy: -153.234 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.361 local terms energy: -100.388063 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -180.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.368387 (E_RNA) where: Base-Base interactions energy: -97.473 where: short stacking energy: -52.928 Base-Backbone interact. energy: 0.074 local terms energy: -82.969671 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -107.757732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.757732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.757732 (E_RNA) where: Base-Base interactions energy: -36.354 where: short stacking energy: -27.994 Base-Backbone interact. energy: -0.168 local terms energy: -71.235455 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -405.394246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.394246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.394246 (E_RNA) where: Base-Base interactions energy: -283.655 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.355 local terms energy: -121.384730 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -373.746776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.746776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.746776 (E_RNA) where: Base-Base interactions energy: -254.964 where: short stacking energy: -108.911 Base-Backbone interact. energy: -0.184 local terms energy: -118.598834 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -27.980 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -368.480436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.480436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.480436 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -114.481 Base-Backbone interact. energy: 0.413 local terms energy: -127.346717 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -361.058215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.058215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.058215 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -99.648 Base-Backbone interact. energy: -0.814 local terms energy: -98.733389 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -5.900 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -324.796631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.796631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.796631 (E_RNA) where: Base-Base interactions energy: -220.189 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.156 local terms energy: -104.451584 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -12.597 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: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -341.094670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.094670 (E_RNA) where: Base-Base interactions energy: -235.479 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.143 local terms energy: -105.473064 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -29.778 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -261.447892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.447892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.447892 (E_RNA) where: Base-Base interactions energy: -170.542 where: short stacking energy: -82.733 Base-Backbone interact. energy: -0.219 local terms energy: -90.686762 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -20.675 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: 396 Temperature: 1.250000 Total energy: -261.298332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.298332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.298332 (E_RNA) where: Base-Base interactions energy: -175.761 where: short stacking energy: -67.461 Base-Backbone interact. energy: -0.306 local terms energy: -85.232073 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -10.551 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -174.197620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.197620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.197620 (E_RNA) where: Base-Base interactions energy: -91.906 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.130 local terms energy: -82.161882 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -2.558 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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -114.210064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.210064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.210064 (E_RNA) where: Base-Base interactions energy: -38.449 where: short stacking energy: -38.253 Base-Backbone interact. energy: -0.191 local terms energy: -75.569991 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -395.360024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.360024 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.125 local terms energy: -123.962453 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -368.030983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.030983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.030983 (E_RNA) where: Base-Base interactions energy: -244.656 where: short stacking energy: -120.586 Base-Backbone interact. energy: -0.252 local terms energy: -123.123427 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -364.859891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.859891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.859891 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -100.537 Base-Backbone interact. energy: -2.877 local terms energy: -115.152242 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.885 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: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -380.535946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.535946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.535946 (E_RNA) where: Base-Base interactions energy: -263.589 where: short stacking energy: -112.541 Base-Backbone interact. energy: -0.334 local terms energy: -116.613351 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -327.302597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.302597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.302597 (E_RNA) where: Base-Base interactions energy: -213.906 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.364 local terms energy: -113.032748 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -18.965 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: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -323.780539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.780539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.780539 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.225 local terms energy: -99.343468 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -20.182 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: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -275.995788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.995788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.995788 (E_RNA) where: Base-Base interactions energy: -196.360 where: short stacking energy: -76.147 Base-Backbone interact. energy: -0.492 local terms energy: -79.143817 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -259.399483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.399483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.399483 (E_RNA) where: Base-Base interactions energy: -163.111 where: short stacking energy: -83.326 Base-Backbone interact. energy: -0.073 local terms energy: -96.215623 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -20.568 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -192.540588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.540588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.540588 (E_RNA) where: Base-Base interactions energy: -96.688 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.172 local terms energy: -95.680492 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -151.081723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.081723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.081723 (E_RNA) where: Base-Base interactions energy: -72.907 where: short stacking energy: -50.286 Base-Backbone interact. energy: 0.576 local terms energy: -78.750797 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -9.054 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -395.021175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.021175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.021175 (E_RNA) where: Base-Base interactions energy: -267.757 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.347 local terms energy: -126.916571 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -356.685171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685171 (E_RNA) where: Base-Base interactions energy: -242.575 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.887 local terms energy: -113.223526 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -374.188707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.188707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.188707 (E_RNA) where: Base-Base interactions energy: -257.206 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.346 local terms energy: -116.635820 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.756 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -362.542748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.542748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.542748 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -103.384 Base-Backbone interact. energy: 0.436 local terms energy: -101.632139 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -27.338 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -330.797761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.797761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.797761 (E_RNA) where: Base-Base interactions energy: -227.420 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.321 local terms energy: -103.057234 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -331.792999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.792999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.792999 (E_RNA) where: Base-Base interactions energy: -227.272 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.428 local terms energy: -104.092892 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -282.348295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.348295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.348295 (E_RNA) where: Base-Base interactions energy: -185.945 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.386 local terms energy: -96.017479 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -281.681463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.681463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.681463 (E_RNA) where: Base-Base interactions energy: -191.594 where: short stacking energy: -58.422 Base-Backbone interact. energy: -1.782 local terms energy: -88.305431 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -14.415 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -170.411783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.411783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.411783 (E_RNA) where: Base-Base interactions energy: -92.281 where: short stacking energy: -53.365 Base-Backbone interact. energy: -0.211 local terms energy: -77.919935 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -145.252862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.252862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.252862 (E_RNA) where: Base-Base interactions energy: -74.473 where: short stacking energy: -32.345 Base-Backbone interact. energy: -0.562 local terms energy: -70.218433 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -397.830734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.830734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.830734 (E_RNA) where: Base-Base interactions energy: -277.298 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.124 local terms energy: -120.408616 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -374.018256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.018256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.018256 (E_RNA) where: Base-Base interactions energy: -258.591 where: short stacking energy: -108.007 Base-Backbone interact. energy: 0.456 local terms energy: -115.882679 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -357.342253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.342253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.342253 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -109.531 Base-Backbone interact. energy: -0.452 local terms energy: -115.337958 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -359.438720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.438720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438720 (E_RNA) where: Base-Base interactions energy: -243.338 where: short stacking energy: -97.860 Base-Backbone interact. energy: 2.805 local terms energy: -118.906198 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -333.533147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.533147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.533147 (E_RNA) where: Base-Base interactions energy: -218.315 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.231 local terms energy: -114.987279 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -27.319 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -332.889410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.889410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.889410 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -102.709 Base-Backbone interact. energy: -0.762 local terms energy: -98.854505 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -254.952980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.952980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.952980 (E_RNA) where: Base-Base interactions energy: -163.868 where: short stacking energy: -83.964 Base-Backbone interact. energy: 0.782 local terms energy: -91.867170 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -8.094 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -252.554019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.554019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.554019 (E_RNA) where: Base-Base interactions energy: -153.582 where: short stacking energy: -73.268 Base-Backbone interact. energy: -0.632 local terms energy: -98.340400 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -145.610052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.610052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.610052 (E_RNA) where: Base-Base interactions energy: -73.002 where: short stacking energy: -49.314 Base-Backbone interact. energy: 1.231 local terms energy: -73.838605 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -111.845208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.845208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.845208 (E_RNA) where: Base-Base interactions energy: -41.347 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.196 local terms energy: -70.301245 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -397.540062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.540062 (E_RNA) where: Base-Base interactions energy: -268.687 where: short stacking energy: -117.409 Base-Backbone interact. energy: -0.102 local terms energy: -128.751439 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -35.352 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -377.121106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.121106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.121106 (E_RNA) where: Base-Base interactions energy: -263.281 where: short stacking energy: -113.046 Base-Backbone interact. energy: -0.345 local terms energy: -113.494662 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -29.349 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -372.116869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.116869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.116869 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.724 local terms energy: -118.315806 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -16.727 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -333.431894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.431894 (E_RNA) where: Base-Base interactions energy: -229.901 where: short stacking energy: -87.670 Base-Backbone interact. energy: -0.304 local terms energy: -103.227028 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -341.426047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.426047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.426047 (E_RNA) where: Base-Base interactions energy: -228.666 where: short stacking energy: -97.566 Base-Backbone interact. energy: -0.928 local terms energy: -111.832208 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -328.337435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.337435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.337435 (E_RNA) where: Base-Base interactions energy: -212.872 where: short stacking energy: -95.784 Base-Backbone interact. energy: -0.415 local terms energy: -115.050431 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -29.289 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -270.640912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.640912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.640912 (E_RNA) where: Base-Base interactions energy: -173.137 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.076 local terms energy: -97.427441 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -270.489838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.489838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.489838 (E_RNA) where: Base-Base interactions energy: -168.878 where: short stacking energy: -80.590 Base-Backbone interact. energy: -0.056 local terms energy: -101.555474 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -119.588308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.588308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.588308 (E_RNA) where: Base-Base interactions energy: -43.379 where: short stacking energy: -39.830 Base-Backbone interact. energy: -0.762 local terms energy: -75.447405 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -149.172739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.172739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.172739 (E_RNA) where: Base-Base interactions energy: -82.566 where: short stacking energy: -39.622 Base-Backbone interact. energy: 1.112 local terms energy: -67.718939 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -399.992874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.992874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.992874 (E_RNA) where: Base-Base interactions energy: -273.501 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.190 local terms energy: -126.301514 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -35.450 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -371.060741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.060741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.060741 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.936 local terms energy: -117.294812 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -28.423 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -361.100950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.100950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.100950 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -100.362 Base-Backbone interact. energy: -1.058 local terms energy: -106.523540 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.505 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -333.375944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.375944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.375944 (E_RNA) where: Base-Base interactions energy: -221.824 where: short stacking energy: -98.676 Base-Backbone interact. energy: -0.520 local terms energy: -111.032450 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -322.579544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.579544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.579544 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -102.917 Base-Backbone interact. energy: -0.069 local terms energy: -106.069477 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -20.078 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -316.341421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.341421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.341421 (E_RNA) where: Base-Base interactions energy: -205.829 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.984 local terms energy: -109.529078 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -13.671 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: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -297.004833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.004833 (E_RNA) where: Base-Base interactions energy: -188.946 where: short stacking energy: -79.332 Base-Backbone interact. energy: -2.404 local terms energy: -105.655191 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -11.937 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: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -251.817743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.817743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.817743 (E_RNA) where: Base-Base interactions energy: -162.084 where: short stacking energy: -78.589 Base-Backbone interact. energy: 1.734 local terms energy: -91.467492 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -14.611 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: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -117.682077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.682077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.682077 (E_RNA) where: Base-Base interactions energy: -49.927 where: short stacking energy: -47.406 Base-Backbone interact. energy: -0.217 local terms energy: -67.537681 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -152.503240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.503240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.503240 (E_RNA) where: Base-Base interactions energy: -75.302 where: short stacking energy: -54.252 Base-Backbone interact. energy: 1.449 local terms energy: -78.649836 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -390.569468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.569468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.569468 (E_RNA) where: Base-Base interactions energy: -271.055 where: short stacking energy: -116.496 Base-Backbone interact. energy: 0.689 local terms energy: -120.202752 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -30.390 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -369.489361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.489361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.489361 (E_RNA) where: Base-Base interactions energy: -255.926 where: short stacking energy: -101.384 Base-Backbone interact. energy: -0.311 local terms energy: -113.251947 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -27.055 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -340.709766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.709766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.709766 (E_RNA) where: Base-Base interactions energy: -227.287 where: short stacking energy: -102.224 Base-Backbone interact. energy: -1.398 local terms energy: -112.024916 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -362.765382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.765382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.765382 (E_RNA) where: Base-Base interactions energy: -259.607 where: short stacking energy: -107.149 Base-Backbone interact. energy: 0.067 local terms energy: -103.225457 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -334.980091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.980091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.980091 (E_RNA) where: Base-Base interactions energy: -223.513 where: short stacking energy: -88.109 Base-Backbone interact. energy: -1.433 local terms energy: -110.034119 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -28.764 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -328.814385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.814385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.814385 (E_RNA) where: Base-Base interactions energy: -219.696 where: short stacking energy: -94.026 Base-Backbone interact. energy: -0.722 local terms energy: -108.396370 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -26.602 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -311.742963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.742963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.742963 (E_RNA) where: Base-Base interactions energy: -216.598 where: short stacking energy: -93.629 Base-Backbone interact. energy: -0.058 local terms energy: -95.086998 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -21.801 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: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -257.921193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.921193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.921193 (E_RNA) where: Base-Base interactions energy: -163.328 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.153 local terms energy: -94.440003 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -120.352605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.352605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.352605 (E_RNA) where: Base-Base interactions energy: -48.198 where: short stacking energy: -48.198 Base-Backbone interact. energy: 0.220 local terms energy: -72.374371 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -12.336 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: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -112.328923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.328923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.328923 (E_RNA) where: Base-Base interactions energy: -46.563 where: short stacking energy: -37.603 Base-Backbone interact. energy: -0.814 local terms energy: -64.952534 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -407.691961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.691961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.691961 (E_RNA) where: Base-Base interactions energy: -276.243 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.128 local terms energy: -131.321127 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -358.568431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.568431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.568431 (E_RNA) where: Base-Base interactions energy: -246.640 where: short stacking energy: -106.171 Base-Backbone interact. energy: -0.325 local terms energy: -111.603908 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -15.928 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -351.351321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.351321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.351321 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -107.935 Base-Backbone interact. energy: 0.577 local terms energy: -122.591855 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.975 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: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -353.102386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.102386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.102386 (E_RNA) where: Base-Base interactions energy: -232.687 where: short stacking energy: -108.973 Base-Backbone interact. energy: -0.327 local terms energy: -120.088207 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -32.856 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -349.150872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.150872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.150872 (E_RNA) where: Base-Base interactions energy: -243.612 where: short stacking energy: -93.726 Base-Backbone interact. energy: -1.548 local terms energy: -103.990577 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -326.545537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.545537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.545537 (E_RNA) where: Base-Base interactions energy: -219.033 where: short stacking energy: -103.390 Base-Backbone interact. energy: -0.157 local terms energy: -107.355461 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -17.450 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -309.002785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.002785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.002785 (E_RNA) where: Base-Base interactions energy: -199.704 where: short stacking energy: -85.928 Base-Backbone interact. energy: -0.244 local terms energy: -109.054830 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -257.677399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.677399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.677399 (E_RNA) where: Base-Base interactions energy: -161.376 where: short stacking energy: -76.642 Base-Backbone interact. energy: -0.267 local terms energy: -96.034979 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -119.336954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.336954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.336954 (E_RNA) where: Base-Base interactions energy: -41.741 where: short stacking energy: -41.324 Base-Backbone interact. energy: 0.514 local terms energy: -78.110236 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -120.264277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.264277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.264277 (E_RNA) where: Base-Base interactions energy: -49.611 where: short stacking energy: -32.975 Base-Backbone interact. energy: 1.335 local terms energy: -71.988279 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -392.097679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.097679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.097679 (E_RNA) where: Base-Base interactions energy: -269.149 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.172 local terms energy: -122.777267 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -35.943 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -366.154229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.154229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.154229 (E_RNA) where: Base-Base interactions energy: -245.613 where: short stacking energy: -105.772 Base-Backbone interact. energy: -1.207 local terms energy: -119.334202 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -30.438 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: 404 Temperature: 1.000000 Total energy: -350.998657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.998657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.998657 (E_RNA) where: Base-Base interactions energy: -239.292 where: short stacking energy: -120.654 Base-Backbone interact. energy: 1.812 local terms energy: -113.518850 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -349.985707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.985707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.985707 (E_RNA) where: Base-Base interactions energy: -237.936 where: short stacking energy: -109.628 Base-Backbone interact. energy: -3.022 local terms energy: -109.027525 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.121 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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -365.404593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.404593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.404593 (E_RNA) where: Base-Base interactions energy: -259.131 where: short stacking energy: -100.403 Base-Backbone interact. energy: 0.835 local terms energy: -107.108878 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -29.791 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: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -319.518765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.518765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.518765 (E_RNA) where: Base-Base interactions energy: -222.276 where: short stacking energy: -100.706 Base-Backbone interact. energy: -0.095 local terms energy: -97.146926 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -300.657433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.657433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.657433 (E_RNA) where: Base-Base interactions energy: -205.120 where: short stacking energy: -88.489 Base-Backbone interact. energy: -0.042 local terms energy: -95.495260 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -254.177368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.177368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.177368 (E_RNA) where: Base-Base interactions energy: -167.159 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.132 local terms energy: -86.886396 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -160.117770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.117770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.117770 (E_RNA) where: Base-Base interactions energy: -84.705 where: short stacking energy: -54.301 Base-Backbone interact. energy: -0.159 local terms energy: -75.254215 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -120.749456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.749456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.749456 (E_RNA) where: Base-Base interactions energy: -60.665 where: short stacking energy: -46.849 Base-Backbone interact. energy: -0.634 local terms energy: -59.450945 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -396.582167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.582167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.582167 (E_RNA) where: Base-Base interactions energy: -271.553 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.040 local terms energy: -124.989542 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -363.163775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.163775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.163775 (E_RNA) where: Base-Base interactions energy: -238.542 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.100 local terms energy: -124.521640 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -33.233 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: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -352.511499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.511499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.511499 (E_RNA) where: Base-Base interactions energy: -237.555 where: short stacking energy: -93.074 Base-Backbone interact. energy: -0.134 local terms energy: -114.822997 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.038 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -362.792114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.792114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.792114 (E_RNA) where: Base-Base interactions energy: -238.784 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.390 local terms energy: -123.618102 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -32.836 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -356.501752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.501752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.501752 (E_RNA) where: Base-Base interactions energy: -249.553 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.702 local terms energy: -106.246535 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -328.051615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.051615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.051615 (E_RNA) where: Base-Base interactions energy: -208.664 where: short stacking energy: -90.198 Base-Backbone interact. energy: -0.111 local terms energy: -119.276154 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -30.938 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -319.575062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.575062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.575062 (E_RNA) where: Base-Base interactions energy: -216.684 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.126 local terms energy: -102.765367 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -26.109 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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -276.241083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.241083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.241083 (E_RNA) where: Base-Base interactions energy: -168.406 where: short stacking energy: -89.525 Base-Backbone interact. energy: -0.153 local terms energy: -107.682213 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.560 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: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -157.771769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.771769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.771769 (E_RNA) where: Base-Base interactions energy: -66.137 where: short stacking energy: -40.130 Base-Backbone interact. energy: 2.151 local terms energy: -93.785453 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -3.435 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -122.460438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.460438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.460438 (E_RNA) where: Base-Base interactions energy: -49.849 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.110 local terms energy: -72.501511 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -371.990892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.990892 (E_RNA) where: Base-Base interactions energy: -257.802 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.329 local terms energy: -113.859774 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -397.299794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.299794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.299794 (E_RNA) where: Base-Base interactions energy: -271.312 where: short stacking energy: -124.119 Base-Backbone interact. energy: 0.965 local terms energy: -126.952929 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.828 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -361.002524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.002524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.002524 (E_RNA) where: Base-Base interactions energy: -238.317 where: short stacking energy: -108.708 Base-Backbone interact. energy: -1.546 local terms energy: -121.140260 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -30.335 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -346.706112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.706112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.706112 (E_RNA) where: Base-Base interactions energy: -238.864 where: short stacking energy: -91.876 Base-Backbone interact. energy: 2.047 local terms energy: -109.888772 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -341.772098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.772098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772098 (E_RNA) where: Base-Base interactions energy: -229.967 where: short stacking energy: -104.735 Base-Backbone interact. energy: -0.068 local terms energy: -111.736320 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -347.315357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.315357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.315357 (E_RNA) where: Base-Base interactions energy: -226.829 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.281 local terms energy: -120.204809 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -322.334798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.334798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.334798 (E_RNA) where: Base-Base interactions energy: -219.377 where: short stacking energy: -96.147 Base-Backbone interact. energy: 0.038 local terms energy: -102.996018 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -28.810 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -259.509610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.509610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.509610 (E_RNA) where: Base-Base interactions energy: -172.599 where: short stacking energy: -96.855 Base-Backbone interact. energy: 2.470 local terms energy: -89.380762 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -124.652674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.652674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.652674 (E_RNA) where: Base-Base interactions energy: -50.493 where: short stacking energy: -50.493 Base-Backbone interact. energy: -0.124 local terms energy: -74.035970 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -111.763963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.763963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.763963 (E_RNA) where: Base-Base interactions energy: -46.828 where: short stacking energy: -46.828 Base-Backbone interact. energy: 0.081 local terms energy: -65.017425 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -369.111612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.111612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.111612 (E_RNA) where: Base-Base interactions energy: -251.140 where: short stacking energy: -108.730 Base-Backbone interact. energy: 0.666 local terms energy: -118.638336 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -368.222799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.222799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.222799 (E_RNA) where: Base-Base interactions energy: -245.936 where: short stacking energy: -114.048 Base-Backbone interact. energy: -0.167 local terms energy: -122.119581 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -379.566320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.566320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.566320 (E_RNA) where: Base-Base interactions energy: -265.761 where: short stacking energy: -109.663 Base-Backbone interact. energy: 0.486 local terms energy: -114.290770 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -30.105 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -343.331371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.331371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.331371 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.062 local terms energy: -105.003985 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -335.148507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.148507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.148507 (E_RNA) where: Base-Base interactions energy: -224.215 where: short stacking energy: -107.902 Base-Backbone interact. energy: -0.754 local terms energy: -110.179556 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -355.305406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.305406 (E_RNA) where: Base-Base interactions energy: -253.486 where: short stacking energy: -103.139 Base-Backbone interact. energy: -0.286 local terms energy: -101.533170 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -16.068 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -310.831541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.831541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.831541 (E_RNA) where: Base-Base interactions energy: -209.688 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.668 local terms energy: -100.475468 where: bonds (distance) C4'-P energy: -7.981 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -29.294 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -255.222015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.222015 (E_RNA) where: Base-Base interactions energy: -163.213 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.039 local terms energy: -91.969847 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.190 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -114.052277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.052277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.052277 (E_RNA) where: Base-Base interactions energy: -40.299 where: short stacking energy: -24.417 Base-Backbone interact. energy: -0.368 local terms energy: -73.385050 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -11.229 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -124.314970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.314970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.314970 (E_RNA) where: Base-Base interactions energy: -44.318 where: short stacking energy: -40.301 Base-Backbone interact. energy: -0.723 local terms energy: -79.273361 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -378.117178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.117178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.117178 (E_RNA) where: Base-Base interactions energy: -253.022 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.175 local terms energy: -124.919385 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -36.880 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: 408 Temperature: 0.950000 Total energy: -371.373052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.373052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.373052 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -101.541 Base-Backbone interact. energy: -0.450 local terms energy: -118.826310 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -387.341474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.341474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.341474 (E_RNA) where: Base-Base interactions energy: -259.444 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.098 local terms energy: -127.799079 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -37.273 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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -342.044293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.044293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.044293 (E_RNA) where: Base-Base interactions energy: -228.317 where: short stacking energy: -86.758 Base-Backbone interact. energy: 0.847 local terms energy: -114.574379 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -344.148062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.148062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.148062 (E_RNA) where: Base-Base interactions energy: -234.028 where: short stacking energy: -99.910 Base-Backbone interact. energy: 1.088 local terms energy: -111.208513 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -319.735794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.735794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.735794 (E_RNA) where: Base-Base interactions energy: -216.822 where: short stacking energy: -92.640 Base-Backbone interact. energy: 2.238 local terms energy: -105.151411 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -312.483163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.483163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.483163 (E_RNA) where: Base-Base interactions energy: -211.649 where: short stacking energy: -90.264 Base-Backbone interact. energy: -0.409 local terms energy: -100.425101 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -252.710387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.710387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.710387 (E_RNA) where: Base-Base interactions energy: -157.295 where: short stacking energy: -71.349 Base-Backbone interact. energy: -0.087 local terms energy: -95.328542 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -18.412 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -113.593660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.593660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.593660 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.159 local terms energy: -76.767721 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -118.464380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.464380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.464380 (E_RNA) where: Base-Base interactions energy: -51.632 where: short stacking energy: -51.416 Base-Backbone interact. energy: 2.257 local terms energy: -69.089610 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -370.667144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.667144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.667144 (E_RNA) where: Base-Base interactions energy: -257.149 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.319 local terms energy: -113.199370 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -31.665 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: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -388.784008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.784008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.784008 (E_RNA) where: Base-Base interactions energy: -269.967 where: short stacking energy: -122.647 Base-Backbone interact. energy: 0.569 local terms energy: -119.385552 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -345.418225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.418225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.418225 (E_RNA) where: Base-Base interactions energy: -237.866 where: short stacking energy: -97.070 Base-Backbone interact. energy: -0.167 local terms energy: -107.384483 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -363.943494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.943494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.943494 (E_RNA) where: Base-Base interactions energy: -243.746 where: short stacking energy: -102.573 Base-Backbone interact. energy: -0.233 local terms energy: -119.964223 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -329.356870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.356870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.356870 (E_RNA) where: Base-Base interactions energy: -221.114 where: short stacking energy: -95.580 Base-Backbone interact. energy: -0.321 local terms energy: -107.922624 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -24.342 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: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -329.058817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.058817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.058817 (E_RNA) where: Base-Base interactions energy: -228.235 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.231 local terms energy: -100.592386 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -309.905722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.905722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.905722 (E_RNA) where: Base-Base interactions energy: -208.329 where: short stacking energy: -94.525 Base-Backbone interact. energy: -0.868 local terms energy: -100.708416 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.049 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -253.773257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.773257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.773257 (E_RNA) where: Base-Base interactions energy: -160.432 where: short stacking energy: -78.388 Base-Backbone interact. energy: -0.408 local terms energy: -92.933261 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -118.517576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.517576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.517576 (E_RNA) where: Base-Base interactions energy: -48.168 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.510 local terms energy: -69.839361 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -122.578789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.578789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.578789 (E_RNA) where: Base-Base interactions energy: -34.721 where: short stacking energy: -34.721 Base-Backbone interact. energy: 2.086 local terms energy: -89.944654 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -396.441509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.441509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.441509 (E_RNA) where: Base-Base interactions energy: -278.573 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.344 local terms energy: -117.524029 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -374.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.488312 (E_RNA) where: Base-Base interactions energy: -250.836 where: short stacking energy: -111.577 Base-Backbone interact. energy: 1.296 local terms energy: -124.948589 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -361.591066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.591066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.591066 (E_RNA) where: Base-Base interactions energy: -244.621 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.186 local terms energy: -116.784224 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -344.384283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.384283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.384283 (E_RNA) where: Base-Base interactions energy: -226.252 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.136 local terms energy: -117.996352 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -323.940362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.940362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.940362 (E_RNA) where: Base-Base interactions energy: -216.676 where: short stacking energy: -95.496 Base-Backbone interact. energy: -0.569 local terms energy: -106.694783 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -333.694998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.694998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.694998 (E_RNA) where: Base-Base interactions energy: -234.561 where: short stacking energy: -94.068 Base-Backbone interact. energy: -0.649 local terms energy: -98.485447 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -14.659 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -314.034383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.034383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.034383 (E_RNA) where: Base-Base interactions energy: -217.761 where: short stacking energy: -86.674 Base-Backbone interact. energy: -0.542 local terms energy: -95.731750 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -244.319417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.319417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.319417 (E_RNA) where: Base-Base interactions energy: -161.400 where: short stacking energy: -65.735 Base-Backbone interact. energy: 0.265 local terms energy: -83.184609 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -15.383 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -148.689623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.689623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.689623 (E_RNA) where: Base-Base interactions energy: -69.484 where: short stacking energy: -37.026 Base-Backbone interact. energy: -0.298 local terms energy: -78.907845 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -15.086 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -119.531233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.531233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.531233 (E_RNA) where: Base-Base interactions energy: -55.850 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.910 local terms energy: -62.771400 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: 2.521 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: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -398.192383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.192383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.192383 (E_RNA) where: Base-Base interactions energy: -273.391 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.180 local terms energy: -124.621669 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -37.376 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: 411 Temperature: 0.950000 Total energy: -373.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.799653 (E_RNA) where: Base-Base interactions energy: -257.533 where: short stacking energy: -100.180 Base-Backbone interact. energy: 0.553 local terms energy: -116.819737 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -15.107 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -369.859908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.859908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.859908 (E_RNA) where: Base-Base interactions energy: -245.117 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.105 local terms energy: -124.637945 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -357.030240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.030240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.030240 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -98.247 Base-Backbone interact. energy: -0.471 local terms energy: -112.854089 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -24.158 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: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -322.234011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.234011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.234011 (E_RNA) where: Base-Base interactions energy: -214.040 where: short stacking energy: -94.025 Base-Backbone interact. energy: -0.152 local terms energy: -108.042359 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -329.402600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.402600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.402600 (E_RNA) where: Base-Base interactions energy: -219.873 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.096 local terms energy: -109.433564 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -29.377 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -331.859211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.859211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.859211 (E_RNA) where: Base-Base interactions energy: -225.443 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.066 local terms energy: -106.350408 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -250.393026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.393026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.393026 (E_RNA) where: Base-Base interactions energy: -155.312 where: short stacking energy: -75.943 Base-Backbone interact. energy: -0.138 local terms energy: -94.942349 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -152.470248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.470248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.470248 (E_RNA) where: Base-Base interactions energy: -83.213 where: short stacking energy: -56.920 Base-Backbone interact. energy: -0.318 local terms energy: -68.939024 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -111.731782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.731782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.731782 (E_RNA) where: Base-Base interactions energy: -52.600 where: short stacking energy: -32.358 Base-Backbone interact. energy: 0.953 local terms energy: -60.085004 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -389.185907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.185907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.185907 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -114.579 Base-Backbone interact. energy: -1.053 local terms energy: -121.421878 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -367.288918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.288918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.288918 (E_RNA) where: Base-Base interactions energy: -258.201 where: short stacking energy: -111.843 Base-Backbone interact. energy: 6.178 local terms energy: -115.266370 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -31.989 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: 412 Temperature: 1.000000 Total energy: -367.473987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.473987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.473987 (E_RNA) where: Base-Base interactions energy: -247.861 where: short stacking energy: -118.621 Base-Backbone interact. energy: -2.066 local terms energy: -117.546641 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -36.963 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -355.735040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.735040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.735040 (E_RNA) where: Base-Base interactions energy: -248.677 where: short stacking energy: -103.514 Base-Backbone interact. energy: 0.056 local terms energy: -107.114437 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -322.612864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.612864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.612864 (E_RNA) where: Base-Base interactions energy: -215.957 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.296 local terms energy: -106.359625 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -325.676779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.676779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676779 (E_RNA) where: Base-Base interactions energy: -222.774 where: short stacking energy: -89.797 Base-Backbone interact. energy: -0.233 local terms energy: -102.669538 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -330.184411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.184411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.184411 (E_RNA) where: Base-Base interactions energy: -223.685 where: short stacking energy: -82.733 Base-Backbone interact. energy: -0.247 local terms energy: -106.252855 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -20.079 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -248.191581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.191581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.191581 (E_RNA) where: Base-Base interactions energy: -165.607 where: short stacking energy: -81.913 Base-Backbone interact. energy: 1.694 local terms energy: -84.277901 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -13.280 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -135.706931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.706931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.706931 (E_RNA) where: Base-Base interactions energy: -62.259 where: short stacking energy: -45.511 Base-Backbone interact. energy: -0.883 local terms energy: -72.564692 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -107.697128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.697128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.697128 (E_RNA) where: Base-Base interactions energy: -36.452 where: short stacking energy: -31.985 Base-Backbone interact. energy: -0.094 local terms energy: -71.151632 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -395.718504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.718504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.718504 (E_RNA) where: Base-Base interactions energy: -270.633 where: short stacking energy: -122.788 Base-Backbone interact. energy: -0.239 local terms energy: -124.846439 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.135 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: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -365.442068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.442068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.442068 (E_RNA) where: Base-Base interactions energy: -247.752 where: short stacking energy: -112.302 Base-Backbone interact. energy: -0.149 local terms energy: -117.541298 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -27.176 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -373.933529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.933529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.933529 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.195 local terms energy: -123.265506 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -33.549 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -335.693641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.693641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.693641 (E_RNA) where: Base-Base interactions energy: -228.268 where: short stacking energy: -95.930 Base-Backbone interact. energy: 0.933 local terms energy: -108.358639 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -27.652 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -334.085015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.085015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.085015 (E_RNA) where: Base-Base interactions energy: -232.948 where: short stacking energy: -96.226 Base-Backbone interact. energy: -0.413 local terms energy: -100.724202 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -334.722365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.722365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.722365 (E_RNA) where: Base-Base interactions energy: -223.965 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.358 local terms energy: -110.399318 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -331.430952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.430952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.430952 (E_RNA) where: Base-Base interactions energy: -226.566 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.346 local terms energy: -104.518646 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -255.779128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.779128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.779128 (E_RNA) where: Base-Base interactions energy: -152.210 where: short stacking energy: -73.680 Base-Backbone interact. energy: -1.021 local terms energy: -102.548631 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.126 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -112.054893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.054893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.054893 (E_RNA) where: Base-Base interactions energy: -38.472 where: short stacking energy: -32.237 Base-Backbone interact. energy: 1.364 local terms energy: -74.947207 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -129.446834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.446834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.446834 (E_RNA) where: Base-Base interactions energy: -70.776 where: short stacking energy: -42.086 Base-Backbone interact. energy: 0.442 local terms energy: -59.112973 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -388.112453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.112453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.112453 (E_RNA) where: Base-Base interactions energy: -262.326 where: short stacking energy: -125.216 Base-Backbone interact. energy: -0.510 local terms energy: -125.276680 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -386.035832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.035832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.035832 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -121.056 Base-Backbone interact. energy: 1.507 local terms energy: -122.575598 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -35.530 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: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -364.745311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.745311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.745311 (E_RNA) where: Base-Base interactions energy: -248.534 where: short stacking energy: -102.374 Base-Backbone interact. energy: 0.896 local terms energy: -117.107440 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -29.928 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -358.190026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.190026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.190026 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -97.844 Base-Backbone interact. energy: -0.348 local terms energy: -111.747140 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -13.327 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: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -346.854888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.854888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.854888 (E_RNA) where: Base-Base interactions energy: -238.490 where: short stacking energy: -86.176 Base-Backbone interact. energy: -1.128 local terms energy: -107.236681 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -15.994 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -330.927969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.927969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.927969 (E_RNA) where: Base-Base interactions energy: -229.682 where: short stacking energy: -97.447 Base-Backbone interact. energy: 1.297 local terms energy: -102.542978 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -313.251600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.251600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.251600 (E_RNA) where: Base-Base interactions energy: -213.074 where: short stacking energy: -92.754 Base-Backbone interact. energy: -0.233 local terms energy: -99.944765 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -250.942277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.942277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.942277 (E_RNA) where: Base-Base interactions energy: -160.371 where: short stacking energy: -78.494 Base-Backbone interact. energy: -0.028 local terms energy: -90.542945 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -0.595 tors. eta vs tors. theta energy: -20.487 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -118.101349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.101349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.101349 (E_RNA) where: Base-Base interactions energy: -51.204 where: short stacking energy: -44.345 Base-Backbone interact. energy: -0.725 local terms energy: -66.172331 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -108.208188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.208188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.208188 (E_RNA) where: Base-Base interactions energy: -47.254 where: short stacking energy: -47.649 Base-Backbone interact. energy: 0.067 local terms energy: -61.020858 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -4.808 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: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -379.857901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.857901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.857901 (E_RNA) where: Base-Base interactions energy: -252.007 where: short stacking energy: -116.984 Base-Backbone interact. energy: -1.148 local terms energy: -126.702644 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -35.826 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -388.289628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.289628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.289628 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -101.199 Base-Backbone interact. energy: -1.349 local terms energy: -121.705275 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -33.781 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: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -360.706833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.706833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.706833 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.210 local terms energy: -109.588160 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -12.402 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -351.579484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.579484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579484 (E_RNA) where: Base-Base interactions energy: -252.095 where: short stacking energy: -103.750 Base-Backbone interact. energy: -0.281 local terms energy: -99.203223 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -355.984789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.984789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.984789 (E_RNA) where: Base-Base interactions energy: -249.036 where: short stacking energy: -97.249 Base-Backbone interact. energy: 0.587 local terms energy: -107.536124 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -344.458918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.458918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.458918 (E_RNA) where: Base-Base interactions energy: -227.468 where: short stacking energy: -98.507 Base-Backbone interact. energy: 1.449 local terms energy: -118.439275 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -321.253407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.253407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.253407 (E_RNA) where: Base-Base interactions energy: -216.424 where: short stacking energy: -93.330 Base-Backbone interact. energy: -1.048 local terms energy: -103.781074 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -244.793360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.793360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.793360 (E_RNA) where: Base-Base interactions energy: -152.947 where: short stacking energy: -72.461 Base-Backbone interact. energy: -0.113 local terms energy: -91.733487 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -16.787 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -121.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.580009 (E_RNA) where: Base-Base interactions energy: -46.897 where: short stacking energy: -41.417 Base-Backbone interact. energy: -0.170 local terms energy: -74.512740 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -10.471 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -131.856182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.856182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.856182 (E_RNA) where: Base-Base interactions energy: -54.404 where: short stacking energy: -35.408 Base-Backbone interact. energy: -0.396 local terms energy: -77.057064 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -382.867217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.867217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.867217 (E_RNA) where: Base-Base interactions energy: -252.334 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.599 local terms energy: -129.933999 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -387.522655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.522655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.522655 (E_RNA) where: Base-Base interactions energy: -272.270 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.228 local terms energy: -115.025381 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -346.043774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.043774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.043774 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -99.284 Base-Backbone interact. energy: -0.212 local terms energy: -97.282166 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -25.450 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: 416 Temperature: 1.050000 Total energy: -354.694205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.694205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.694205 (E_RNA) where: Base-Base interactions energy: -242.755 where: short stacking energy: -105.501 Base-Backbone interact. energy: 1.436 local terms energy: -113.374809 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -20.548 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -353.357790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.357790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.357790 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -99.746 Base-Backbone interact. energy: -1.906 local terms energy: -101.570764 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -25.405 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: 416 Temperature: 1.150000 Total energy: -322.093923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.093923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.093923 (E_RNA) where: Base-Base interactions energy: -212.948 where: short stacking energy: -95.768 Base-Backbone interact. energy: -0.490 local terms energy: -108.655608 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -311.303221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.303221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.303221 (E_RNA) where: Base-Base interactions energy: -210.399 where: short stacking energy: -90.170 Base-Backbone interact. energy: -0.553 local terms energy: -100.351614 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -257.210146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.210146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.210146 (E_RNA) where: Base-Base interactions energy: -156.795 where: short stacking energy: -76.830 Base-Backbone interact. energy: -1.131 local terms energy: -99.283956 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -17.903 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -120.493939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.493939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.493939 (E_RNA) where: Base-Base interactions energy: -45.646 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.183 local terms energy: -74.665466 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -123.921718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.921718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.921718 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -27.794 Base-Backbone interact. energy: -1.270 local terms energy: -77.778873 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -372.991393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.991393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.991393 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.333 local terms energy: -128.260307 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -380.789115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.789115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.789115 (E_RNA) where: Base-Base interactions energy: -260.928 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.630 local terms energy: -119.231291 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -350.148853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.148853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.148853 (E_RNA) where: Base-Base interactions energy: -241.535 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.339 local terms energy: -108.274462 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -16.032 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -370.911788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911788 (E_RNA) where: Base-Base interactions energy: -253.075 where: short stacking energy: -109.545 Base-Backbone interact. energy: 1.249 local terms energy: -119.085741 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -339.673884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.673884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.673884 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -95.358 Base-Backbone interact. energy: 0.454 local terms energy: -98.892742 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -326.676424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.676424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.676424 (E_RNA) where: Base-Base interactions energy: -228.305 where: short stacking energy: -101.373 Base-Backbone interact. energy: 0.749 local terms energy: -99.120536 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -9.128 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: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -310.452229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.452229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.452229 (E_RNA) where: Base-Base interactions energy: -212.220 where: short stacking energy: -96.579 Base-Backbone interact. energy: -1.275 local terms energy: -96.957621 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -16.615 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -200.291603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.291603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.291603 (E_RNA) where: Base-Base interactions energy: -123.552 where: short stacking energy: -54.641 Base-Backbone interact. energy: -0.873 local terms energy: -75.867128 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -127.613254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.613254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.613254 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -46.397 Base-Backbone interact. energy: 0.030 local terms energy: -81.246767 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -120.333246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.333246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.333246 (E_RNA) where: Base-Base interactions energy: -44.359 where: short stacking energy: -44.418 Base-Backbone interact. energy: -1.724 local terms energy: -74.250058 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -6.125 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -397.034047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.034047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.034047 (E_RNA) where: Base-Base interactions energy: -266.271 where: short stacking energy: -111.863 Base-Backbone interact. energy: -0.528 local terms energy: -130.235504 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -374.414131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.414131 (E_RNA) where: Base-Base interactions energy: -251.075 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.055 local terms energy: -123.283953 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.413 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -369.375172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.375172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.375172 (E_RNA) where: Base-Base interactions energy: -257.272 where: short stacking energy: -105.896 Base-Backbone interact. energy: -0.284 local terms energy: -111.819645 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -349.929536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.929536 (E_RNA) where: Base-Base interactions energy: -240.096 where: short stacking energy: -94.131 Base-Backbone interact. energy: -0.154 local terms energy: -109.679093 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -323.649881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.649881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.649881 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -97.816 Base-Backbone interact. energy: 0.188 local terms energy: -103.990400 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -317.935712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.935712 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -106.456 Base-Backbone interact. energy: 0.053 local terms energy: -93.671372 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -309.677302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.677302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.677302 (E_RNA) where: Base-Base interactions energy: -209.409 where: short stacking energy: -88.959 Base-Backbone interact. energy: -0.266 local terms energy: -100.002060 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -196.829361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.829361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.829361 (E_RNA) where: Base-Base interactions energy: -116.739 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.138 local terms energy: -79.952593 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -17.454 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: 418 Temperature: 1.300000 Total energy: -127.740068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.740068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.740068 (E_RNA) where: Base-Base interactions energy: -49.075 where: short stacking energy: -49.075 Base-Backbone interact. energy: -0.342 local terms energy: -78.322721 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -129.765502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.765502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.765502 (E_RNA) where: Base-Base interactions energy: -39.238 where: short stacking energy: -37.759 Base-Backbone interact. energy: 0.046 local terms energy: -90.573811 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -390.056428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.056428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.056428 (E_RNA) where: Base-Base interactions energy: -270.214 where: short stacking energy: -106.379 Base-Backbone interact. energy: -0.443 local terms energy: -119.398578 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -27.685 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: 419 Temperature: 0.950000 Total energy: -381.507037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.507037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.507037 (E_RNA) where: Base-Base interactions energy: -263.445 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.402 local terms energy: -117.660320 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -30.778 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: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -372.930150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.930150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.930150 (E_RNA) where: Base-Base interactions energy: -250.740 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.255 local terms energy: -121.935766 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -34.505 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: 419 Temperature: 1.050000 Total energy: -350.715679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.715679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.715679 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -96.752 Base-Backbone interact. energy: -0.631 local terms energy: -111.257555 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -338.979540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.979540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.979540 (E_RNA) where: Base-Base interactions energy: -229.660 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.773 local terms energy: -108.546485 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -306.507762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507762 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -87.511 Base-Backbone interact. energy: 1.583 local terms energy: -98.501027 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -330.187993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.187993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.187993 (E_RNA) where: Base-Base interactions energy: -219.353 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.023 local terms energy: -110.812009 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -30.017 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -224.180591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.180591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180591 (E_RNA) where: Base-Base interactions energy: -123.531 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.179 local terms energy: -100.470743 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -112.561121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.561121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.561121 (E_RNA) where: Base-Base interactions energy: -40.062 where: short stacking energy: -30.461 Base-Backbone interact. energy: -0.272 local terms energy: -72.227744 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: 3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -113.527255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.527255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.527255 (E_RNA) where: Base-Base interactions energy: -36.554 where: short stacking energy: -32.771 Base-Backbone interact. energy: -0.193 local terms energy: -76.780780 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -382.731842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.731842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.731842 (E_RNA) where: Base-Base interactions energy: -269.422 where: short stacking energy: -115.675 Base-Backbone interact. energy: -0.720 local terms energy: -112.589107 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -30.987 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -387.424823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.424823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.424823 (E_RNA) where: Base-Base interactions energy: -269.439 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.258 local terms energy: -117.727986 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -351.903670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.903670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.903670 (E_RNA) where: Base-Base interactions energy: -240.777 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.136 local terms energy: -110.990302 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -17.891 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -355.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.069156 (E_RNA) where: Base-Base interactions energy: -240.970 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.139 local terms energy: -113.960565 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -331.742906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.742906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.742906 (E_RNA) where: Base-Base interactions energy: -229.460 where: short stacking energy: -114.576 Base-Backbone interact. energy: -0.069 local terms energy: -102.213573 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -333.790366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.790366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.790366 (E_RNA) where: Base-Base interactions energy: -219.910 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.701 local terms energy: -113.178804 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -321.039533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.039533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.039533 (E_RNA) where: Base-Base interactions energy: -208.104 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.206 local terms energy: -112.730065 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -211.383428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.383428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.383428 (E_RNA) where: Base-Base interactions energy: -125.993 where: short stacking energy: -73.225 Base-Backbone interact. energy: -0.173 local terms energy: -85.217075 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -15.974 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: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -125.515347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.515347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.515347 (E_RNA) where: Base-Base interactions energy: -44.515 where: short stacking energy: -40.079 Base-Backbone interact. energy: -0.020 local terms energy: -80.980456 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -120.564091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.564091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.564091 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -45.638 Base-Backbone interact. energy: -0.268 local terms energy: -74.658688 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -6.874 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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -382.320818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.320818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.320818 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.347 local terms energy: -121.717284 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -380.359184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.359184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.359184 (E_RNA) where: Base-Base interactions energy: -270.623 where: short stacking energy: -101.918 Base-Backbone interact. energy: -0.281 local terms energy: -109.454752 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -348.267173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.267173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.267173 (E_RNA) where: Base-Base interactions energy: -245.279 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.097 local terms energy: -102.891317 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -357.030972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.030972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.030972 (E_RNA) where: Base-Base interactions energy: -254.304 where: short stacking energy: -97.939 Base-Backbone interact. energy: -0.113 local terms energy: -102.613710 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -326.697030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.697030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.697030 (E_RNA) where: Base-Base interactions energy: -223.294 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.174 local terms energy: -103.229010 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -27.062 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -334.840945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.840945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.840945 (E_RNA) where: Base-Base interactions energy: -221.514 where: short stacking energy: -102.183 Base-Backbone interact. energy: 1.029 local terms energy: -114.356123 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -332.132981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.132981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.132981 (E_RNA) where: Base-Base interactions energy: -230.207 where: short stacking energy: -93.551 Base-Backbone interact. energy: -0.212 local terms energy: -101.713847 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -188.326217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.326217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.326217 (E_RNA) where: Base-Base interactions energy: -106.503 where: short stacking energy: -63.184 Base-Backbone interact. energy: 2.572 local terms energy: -84.394880 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -139.799148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.799148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.799148 (E_RNA) where: Base-Base interactions energy: -66.091 where: short stacking energy: -34.993 Base-Backbone interact. energy: -0.556 local terms energy: -73.151926 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -115.541901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.541901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.541901 (E_RNA) where: Base-Base interactions energy: -41.586 where: short stacking energy: -24.878 Base-Backbone interact. energy: -0.089 local terms energy: -73.866989 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -1.165 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: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -392.397316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.397316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.397316 (E_RNA) where: Base-Base interactions energy: -272.804 where: short stacking energy: -112.249 Base-Backbone interact. energy: 0.322 local terms energy: -119.914841 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -28.045 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -378.614152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.614152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.614152 (E_RNA) where: Base-Base interactions energy: -253.234 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.409 local terms energy: -124.971419 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -368.371443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.371443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.371443 (E_RNA) where: Base-Base interactions energy: -256.311 where: short stacking energy: -98.043 Base-Backbone interact. energy: -0.403 local terms energy: -111.656757 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -345.986272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.986272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.986272 (E_RNA) where: Base-Base interactions energy: -235.300 where: short stacking energy: -93.895 Base-Backbone interact. energy: -0.256 local terms energy: -110.430241 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -27.175 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: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -342.296401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.296401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.296401 (E_RNA) where: Base-Base interactions energy: -230.414 where: short stacking energy: -109.482 Base-Backbone interact. energy: -1.198 local terms energy: -110.684103 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -319.982092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.982092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.982092 (E_RNA) where: Base-Base interactions energy: -225.720 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.370 local terms energy: -93.891995 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -19.206 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: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -315.073719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.073719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.073719 (E_RNA) where: Base-Base interactions energy: -218.378 where: short stacking energy: -91.183 Base-Backbone interact. energy: 0.201 local terms energy: -96.896931 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -209.947465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.947465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.947465 (E_RNA) where: Base-Base interactions energy: -120.466 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.541 local terms energy: -88.940891 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -128.247092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.247092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.247092 (E_RNA) where: Base-Base interactions energy: -58.251 where: short stacking energy: -32.045 Base-Backbone interact. energy: 1.107 local terms energy: -71.103205 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: 6.121 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -117.354765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.354765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.354765 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -36.198 Base-Backbone interact. energy: -1.143 local terms energy: -77.778116 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -9.359 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -389.416824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.416824 (E_RNA) where: Base-Base interactions energy: -277.619 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.329 local terms energy: -111.468117 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -374.685988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.685988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.685988 (E_RNA) where: Base-Base interactions energy: -255.688 where: short stacking energy: -97.955 Base-Backbone interact. energy: -0.227 local terms energy: -118.770810 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -28.325 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -365.306764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.306764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.306764 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -104.212 Base-Backbone interact. energy: 1.222 local terms energy: -116.314110 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -355.373998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.373998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.373998 (E_RNA) where: Base-Base interactions energy: -237.846 where: short stacking energy: -90.032 Base-Backbone interact. energy: -1.336 local terms energy: -116.192005 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -21.012 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: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -349.217649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.217649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.217649 (E_RNA) where: Base-Base interactions energy: -235.599 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.259 local terms energy: -113.360457 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -342.519248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.519248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.519248 (E_RNA) where: Base-Base interactions energy: -240.641 where: short stacking energy: -90.555 Base-Backbone interact. energy: -0.117 local terms energy: -101.761065 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -20.898 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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -320.851132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.851132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.851132 (E_RNA) where: Base-Base interactions energy: -217.885 where: short stacking energy: -92.629 Base-Backbone interact. energy: -0.107 local terms energy: -102.858427 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -189.153206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.153206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.153206 (E_RNA) where: Base-Base interactions energy: -101.535 where: short stacking energy: -52.907 Base-Backbone interact. energy: -1.131 local terms energy: -86.486900 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.162 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: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -116.368803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.368803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.368803 (E_RNA) where: Base-Base interactions energy: -46.994 where: short stacking energy: -40.315 Base-Backbone interact. energy: -0.257 local terms energy: -69.118170 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -1.487 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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -120.642755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.642755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.642755 (E_RNA) where: Base-Base interactions energy: -30.146 where: short stacking energy: -29.332 Base-Backbone interact. energy: 0.485 local terms energy: -90.981760 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -398.751793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.751793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.751793 (E_RNA) where: Base-Base interactions energy: -278.352 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.273 local terms energy: -120.126533 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -29.007 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -382.032373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.032373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.032373 (E_RNA) where: Base-Base interactions energy: -262.138 where: short stacking energy: -101.213 Base-Backbone interact. energy: 1.275 local terms energy: -121.169067 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -357.074184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.074184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.074184 (E_RNA) where: Base-Base interactions energy: -245.332 where: short stacking energy: -97.395 Base-Backbone interact. energy: -1.582 local terms energy: -110.160692 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -354.305087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.305087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.305087 (E_RNA) where: Base-Base interactions energy: -248.047 where: short stacking energy: -97.491 Base-Backbone interact. energy: -0.171 local terms energy: -106.086762 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -341.686901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.686901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.686901 (E_RNA) where: Base-Base interactions energy: -225.510 where: short stacking energy: -96.923 Base-Backbone interact. energy: -1.497 local terms energy: -114.679414 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -26.691 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -314.238779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.238779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.238779 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.102 local terms energy: -95.161116 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -312.688151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.688151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.688151 (E_RNA) where: Base-Base interactions energy: -218.490 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.275 local terms energy: -93.923083 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -224.922437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.922437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.922437 (E_RNA) where: Base-Base interactions energy: -135.176 where: short stacking energy: -64.589 Base-Backbone interact. energy: 0.316 local terms energy: -90.062556 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -14.620 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -137.211681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.211681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.211681 (E_RNA) where: Base-Base interactions energy: -58.001 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.201 local terms energy: -79.009711 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -113.298451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.298451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.298451 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.351 local terms energy: -75.222084 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -395.130045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.130045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.130045 (E_RNA) where: Base-Base interactions energy: -274.948 where: short stacking energy: -112.629 Base-Backbone interact. energy: -0.177 local terms energy: -120.005355 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -366.701966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.701966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.701966 (E_RNA) where: Base-Base interactions energy: -256.016 where: short stacking energy: -97.152 Base-Backbone interact. energy: -0.269 local terms energy: -110.417045 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -24.669 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -358.793445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.793445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.793445 (E_RNA) where: Base-Base interactions energy: -244.488 where: short stacking energy: -95.576 Base-Backbone interact. energy: -0.168 local terms energy: -114.137443 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -336.525618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.525618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.525618 (E_RNA) where: Base-Base interactions energy: -219.260 where: short stacking energy: -99.105 Base-Backbone interact. energy: -0.420 local terms energy: -116.845507 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -12.911 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: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -349.370573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.370573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.370573 (E_RNA) where: Base-Base interactions energy: -239.809 where: short stacking energy: -98.436 Base-Backbone interact. energy: -0.228 local terms energy: -109.334183 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -327.633607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.633607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.633607 (E_RNA) where: Base-Base interactions energy: -225.808 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.234 local terms energy: -101.591631 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -322.632642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.632642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.632642 (E_RNA) where: Base-Base interactions energy: -218.316 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.459 local terms energy: -103.857668 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -28.136 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: 425 Temperature: 1.250000 Total energy: -215.138586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.138586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.138586 (E_RNA) where: Base-Base interactions energy: -131.920 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.306 local terms energy: -82.911761 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -116.184738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.184738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.184738 (E_RNA) where: Base-Base interactions energy: -39.142 where: short stacking energy: -36.777 Base-Backbone interact. energy: -0.247 local terms energy: -76.795859 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -120.911662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.911662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.911662 (E_RNA) where: Base-Base interactions energy: -51.736 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.300 local terms energy: -68.875194 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -9.214 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -5.514 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -375.370046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.370046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.370046 (E_RNA) where: Base-Base interactions energy: -259.753 where: short stacking energy: -102.154 Base-Backbone interact. energy: -0.499 local terms energy: -115.117719 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.603 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -380.907648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.907648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.907648 (E_RNA) where: Base-Base interactions energy: -264.516 where: short stacking energy: -110.686 Base-Backbone interact. energy: 1.735 local terms energy: -118.126963 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -357.151835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.151835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.151835 (E_RNA) where: Base-Base interactions energy: -244.618 where: short stacking energy: -96.225 Base-Backbone interact. energy: -0.463 local terms energy: -112.070853 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -330.681905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.681905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.681905 (E_RNA) where: Base-Base interactions energy: -217.580 where: short stacking energy: -93.366 Base-Backbone interact. energy: -0.862 local terms energy: -112.240283 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -25.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -326.530905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.530905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.530905 (E_RNA) where: Base-Base interactions energy: -211.224 where: short stacking energy: -102.049 Base-Backbone interact. energy: -0.006 local terms energy: -115.301614 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -31.860 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: 426 Temperature: 1.150000 Total energy: -344.756534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.756534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.756534 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.595 local terms energy: -106.706992 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -312.734595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.734595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.734595 (E_RNA) where: Base-Base interactions energy: -208.171 where: short stacking energy: -94.831 Base-Backbone interact. energy: -0.084 local terms energy: -104.479925 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -225.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.166656 (E_RNA) where: Base-Base interactions energy: -123.401 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.450 local terms energy: -101.315386 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -129.001520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.001520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.001520 (E_RNA) where: Base-Base interactions energy: -50.670 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.477 local terms energy: -77.854361 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -104.408042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.408042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.408042 (E_RNA) where: Base-Base interactions energy: -33.822 where: short stacking energy: -32.109 Base-Backbone interact. energy: -0.229 local terms energy: -70.357310 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.659 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -388.508056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.508056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.508056 (E_RNA) where: Base-Base interactions energy: -267.281 where: short stacking energy: -107.678 Base-Backbone interact. energy: -0.408 local terms energy: -120.819549 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -378.019427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.019427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.019427 (E_RNA) where: Base-Base interactions energy: -258.677 where: short stacking energy: -99.523 Base-Backbone interact. energy: -0.647 local terms energy: -118.694842 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -27.561 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -358.930680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.930680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.930680 (E_RNA) where: Base-Base interactions energy: -242.265 where: short stacking energy: -99.505 Base-Backbone interact. energy: -0.804 local terms energy: -115.861748 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -334.459021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.459021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.459021 (E_RNA) where: Base-Base interactions energy: -218.615 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.151 local terms energy: -115.693664 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -14.644 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: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -333.110686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.110686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.110686 (E_RNA) where: Base-Base interactions energy: -213.149 where: short stacking energy: -99.295 Base-Backbone interact. energy: -0.078 local terms energy: -119.883229 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -347.669937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.669937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.669937 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.967 local terms energy: -114.231149 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -21.070 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: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -305.796720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.796720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.796720 (E_RNA) where: Base-Base interactions energy: -200.102 where: short stacking energy: -92.360 Base-Backbone interact. energy: -0.725 local terms energy: -104.969588 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -10.518 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: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -217.966464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.966464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.966464 (E_RNA) where: Base-Base interactions energy: -132.799 where: short stacking energy: -81.214 Base-Backbone interact. energy: 0.401 local terms energy: -85.568116 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -16.573 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -118.807267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.807267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.807267 (E_RNA) where: Base-Base interactions energy: -37.936 where: short stacking energy: -36.772 Base-Backbone interact. energy: -0.176 local terms energy: -80.696106 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -114.019265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.019265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.019265 (E_RNA) where: Base-Base interactions energy: -46.419 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.605 local terms energy: -66.995163 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -388.125514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.125514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.125514 (E_RNA) where: Base-Base interactions energy: -272.624 where: short stacking energy: -110.460 Base-Backbone interact. energy: -0.483 local terms energy: -115.019179 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -30.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -371.537125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.537125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.537125 (E_RNA) where: Base-Base interactions energy: -257.447 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.211 local terms energy: -113.878963 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.580 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -332.444219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.444219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.444219 (E_RNA) where: Base-Base interactions energy: -220.648 where: short stacking energy: -89.866 Base-Backbone interact. energy: -0.403 local terms energy: -111.393597 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -27.182 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -359.805331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.805331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.805331 (E_RNA) where: Base-Base interactions energy: -246.670 where: short stacking energy: -99.348 Base-Backbone interact. energy: -1.076 local terms energy: -112.059595 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -23.150 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -358.220752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.220752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.220752 (E_RNA) where: Base-Base interactions energy: -244.037 where: short stacking energy: -100.494 Base-Backbone interact. energy: -0.955 local terms energy: -113.228840 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -326.588489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.588489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.588489 (E_RNA) where: Base-Base interactions energy: -221.451 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.110 local terms energy: -105.027485 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -26.524 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: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -294.800813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.800813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.800813 (E_RNA) where: Base-Base interactions energy: -202.839 where: short stacking energy: -79.610 Base-Backbone interact. energy: 0.309 local terms energy: -92.271498 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.646 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -235.077464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.077464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.077464 (E_RNA) where: Base-Base interactions energy: -132.880 where: short stacking energy: -77.024 Base-Backbone interact. energy: -0.147 local terms energy: -102.050987 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -165.444308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.444308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.444308 (E_RNA) where: Base-Base interactions energy: -93.840 where: short stacking energy: -56.275 Base-Backbone interact. energy: -0.536 local terms energy: -71.068292 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -113.114583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.114583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.114583 (E_RNA) where: Base-Base interactions energy: -57.538 where: short stacking energy: -43.150 Base-Backbone interact. energy: 1.629 local terms energy: -57.205705 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: 1.273 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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -397.084472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.084472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.084472 (E_RNA) where: Base-Base interactions energy: -279.353 where: short stacking energy: -116.807 Base-Backbone interact. energy: 1.565 local terms energy: -119.296265 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -368.967520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.967520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.967520 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.081 local terms energy: -115.862392 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -352.154690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.154690 (E_RNA) where: Base-Base interactions energy: -239.026 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.495 local terms energy: -112.634372 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -30.083 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -355.383946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.383946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.383946 (E_RNA) where: Base-Base interactions energy: -248.287 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.092 local terms energy: -107.005217 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -340.651407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.651407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.651407 (E_RNA) where: Base-Base interactions energy: -237.840 where: short stacking energy: -93.749 Base-Backbone interact. energy: 0.788 local terms energy: -103.599164 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -21.975 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -324.793298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.793298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.793298 (E_RNA) where: Base-Base interactions energy: -231.920 where: short stacking energy: -97.129 Base-Backbone interact. energy: 0.056 local terms energy: -92.928843 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -25.236 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -320.622337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.622337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.622337 (E_RNA) where: Base-Base interactions energy: -214.280 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.161 local terms energy: -106.181615 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -178.008054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.008054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.008054 (E_RNA) where: Base-Base interactions energy: -106.892 where: short stacking energy: -55.061 Base-Backbone interact. energy: -0.297 local terms energy: -70.819227 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -10.965 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: 429 Temperature: 1.300000 Total energy: -242.469005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.469005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.469005 (E_RNA) where: Base-Base interactions energy: -153.608 where: short stacking energy: -72.563 Base-Backbone interact. energy: -0.851 local terms energy: -88.009396 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -112.856788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.856788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.856788 (E_RNA) where: Base-Base interactions energy: -52.316 where: short stacking energy: -20.159 Base-Backbone interact. energy: -0.889 local terms energy: -59.652082 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -1.227 tors. eta vs tors. theta energy: 4.559 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: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -392.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.616590 (E_RNA) where: Base-Base interactions energy: -273.972 where: short stacking energy: -111.194 Base-Backbone interact. energy: -0.303 local terms energy: -118.341337 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -376.096990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.096990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.096990 (E_RNA) where: Base-Base interactions energy: -254.214 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.294 local terms energy: -121.589794 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -28.764 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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -366.239503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.239503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239503 (E_RNA) where: Base-Base interactions energy: -253.590 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.469 local terms energy: -112.180642 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -340.487410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.487410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.487410 (E_RNA) where: Base-Base interactions energy: -228.101 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.248 local terms energy: -112.138381 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -17.848 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: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -348.420155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.420155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.420155 (E_RNA) where: Base-Base interactions energy: -246.286 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.152 local terms energy: -101.982209 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -313.284602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.284602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.284602 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -93.320 Base-Backbone interact. energy: -0.081 local terms energy: -96.603864 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -329.147985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.147985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.147985 (E_RNA) where: Base-Base interactions energy: -211.351 where: short stacking energy: -96.714 Base-Backbone interact. energy: -1.730 local terms energy: -116.067352 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -170.094255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.094255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.094255 (E_RNA) where: Base-Base interactions energy: -90.246 where: short stacking energy: -50.372 Base-Backbone interact. energy: 0.323 local terms energy: -80.171256 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -11.690 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -237.077260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.077260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.077260 (E_RNA) where: Base-Base interactions energy: -165.345 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.678 local terms energy: -71.055063 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -3.556 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -127.066788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.066788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.066788 (E_RNA) where: Base-Base interactions energy: -53.327 where: short stacking energy: -43.873 Base-Backbone interact. energy: -0.458 local terms energy: -73.281355 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -16.184 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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -388.451292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.451292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.451292 (E_RNA) where: Base-Base interactions energy: -263.255 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.130 local terms energy: -125.066443 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -369.370615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.370615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.370615 (E_RNA) where: Base-Base interactions energy: -258.242 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.634 local terms energy: -110.493936 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -366.818492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.818492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.818492 (E_RNA) where: Base-Base interactions energy: -243.767 where: short stacking energy: -108.146 Base-Backbone interact. energy: -0.224 local terms energy: -122.827056 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -27.125 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -347.368344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.368344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.368344 (E_RNA) where: Base-Base interactions energy: -244.382 where: short stacking energy: -93.370 Base-Backbone interact. energy: -0.106 local terms energy: -102.880250 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -338.293596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.293596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.293596 (E_RNA) where: Base-Base interactions energy: -224.791 where: short stacking energy: -105.205 Base-Backbone interact. energy: 0.019 local terms energy: -113.521128 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.520 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: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -338.869747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.869747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.869747 (E_RNA) where: Base-Base interactions energy: -230.036 where: short stacking energy: -101.664 Base-Backbone interact. energy: -0.361 local terms energy: -108.472812 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -15.999 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -311.821614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.821614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.821614 (E_RNA) where: Base-Base interactions energy: -213.607 where: short stacking energy: -86.559 Base-Backbone interact. energy: -0.400 local terms energy: -97.813834 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -257.981190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.981190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.981190 (E_RNA) where: Base-Base interactions energy: -167.005 where: short stacking energy: -73.611 Base-Backbone interact. energy: -1.346 local terms energy: -89.630916 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -172.967296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.967296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.967296 (E_RNA) where: Base-Base interactions energy: -88.891 where: short stacking energy: -46.646 Base-Backbone interact. energy: -0.203 local terms energy: -83.873172 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -117.658788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.658788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.658788 (E_RNA) where: Base-Base interactions energy: -42.059 where: short stacking energy: -24.241 Base-Backbone interact. energy: -0.464 local terms energy: -75.135447 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -391.787442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.787442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.787442 (E_RNA) where: Base-Base interactions energy: -270.235 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.607 local terms energy: -120.945674 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -366.046326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.046326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.046326 (E_RNA) where: Base-Base interactions energy: -252.697 where: short stacking energy: -103.988 Base-Backbone interact. energy: 0.075 local terms energy: -113.423739 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -361.129135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.129135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.129135 (E_RNA) where: Base-Base interactions energy: -245.922 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.023 local terms energy: -115.183842 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -366.555921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.555921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.555921 (E_RNA) where: Base-Base interactions energy: -243.344 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.865 local terms energy: -122.346972 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -348.111790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.111790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.111790 (E_RNA) where: Base-Base interactions energy: -238.359 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.171 local terms energy: -109.581757 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -327.372754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.372754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.372754 (E_RNA) where: Base-Base interactions energy: -218.926 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.253 local terms energy: -108.193269 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.727 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: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -253.690052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.690052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.690052 (E_RNA) where: Base-Base interactions energy: -159.382 where: short stacking energy: -79.802 Base-Backbone interact. energy: 0.312 local terms energy: -94.620641 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -17.652 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -295.306450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.306450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.306450 (E_RNA) where: Base-Base interactions energy: -212.920 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.582 local terms energy: -81.804396 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -13.742 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -122.088042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.088042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.088042 (E_RNA) where: Base-Base interactions energy: -54.397 where: short stacking energy: -47.202 Base-Backbone interact. energy: -0.566 local terms energy: -67.125038 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -135.445032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.445032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.445032 (E_RNA) where: Base-Base interactions energy: -63.808 where: short stacking energy: -37.649 Base-Backbone interact. energy: -0.361 local terms energy: -71.276307 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: 2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -397.536440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.536440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.536440 (E_RNA) where: Base-Base interactions energy: -275.593 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.234 local terms energy: -121.708944 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -28.558 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -373.510144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.510144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.510144 (E_RNA) where: Base-Base interactions energy: -257.454 where: short stacking energy: -121.022 Base-Backbone interact. energy: 0.242 local terms energy: -116.298115 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.685 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -360.107933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.107933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.107933 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -106.234 Base-Backbone interact. energy: 0.926 local terms energy: -109.101547 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -365.991113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.991113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.991113 (E_RNA) where: Base-Base interactions energy: -259.440 where: short stacking energy: -101.147 Base-Backbone interact. energy: -0.405 local terms energy: -106.146495 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -336.801172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.801172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.801172 (E_RNA) where: Base-Base interactions energy: -226.824 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.433 local terms energy: -109.544170 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -339.057530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.057530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.057530 (E_RNA) where: Base-Base interactions energy: -230.421 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.260 local terms energy: -108.376065 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -28.890 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -277.078065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.078065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.078065 (E_RNA) where: Base-Base interactions energy: -178.006 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.188 local terms energy: -98.883544 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -305.194880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.194880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.194880 (E_RNA) where: Base-Base interactions energy: -198.511 where: short stacking energy: -84.973 Base-Backbone interact. energy: -0.081 local terms energy: -106.602895 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -17.216 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: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -116.321003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.321003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.321003 (E_RNA) where: Base-Base interactions energy: -41.474 where: short stacking energy: -32.258 Base-Backbone interact. energy: -0.761 local terms energy: -74.086310 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -117.547183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.547183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.547183 (E_RNA) where: Base-Base interactions energy: -52.418 where: short stacking energy: -37.441 Base-Backbone interact. energy: -0.401 local terms energy: -64.728225 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -398.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.259894 (E_RNA) where: Base-Base interactions energy: -273.420 where: short stacking energy: -114.440 Base-Backbone interact. energy: -0.320 local terms energy: -124.519894 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.557 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -370.671895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.671895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.671895 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -100.088 Base-Backbone interact. energy: -0.145 local terms energy: -122.694321 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -31.132 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -361.982600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.982600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.982600 (E_RNA) where: Base-Base interactions energy: -259.087 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.030 local terms energy: -102.865570 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -15.556 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: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -364.577095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.577095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.577095 (E_RNA) where: Base-Base interactions energy: -246.676 where: short stacking energy: -105.233 Base-Backbone interact. energy: 0.354 local terms energy: -118.254845 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -354.309147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.309147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.309147 (E_RNA) where: Base-Base interactions energy: -234.171 where: short stacking energy: -111.083 Base-Backbone interact. energy: -0.342 local terms energy: -119.795837 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -327.524782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.524782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.524782 (E_RNA) where: Base-Base interactions energy: -225.325 where: short stacking energy: -91.902 Base-Backbone interact. energy: -0.704 local terms energy: -101.494947 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -24.253 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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -328.956763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.956763 (E_RNA) where: Base-Base interactions energy: -219.981 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.254 local terms energy: -108.722274 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -262.329774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.329774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.329774 (E_RNA) where: Base-Base interactions energy: -175.048 where: short stacking energy: -92.220 Base-Backbone interact. energy: 2.797 local terms energy: -90.078589 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -116.708924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.708924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.708924 (E_RNA) where: Base-Base interactions energy: -51.373 where: short stacking energy: -46.611 Base-Backbone interact. energy: -0.382 local terms energy: -64.953586 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -117.211339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.211339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.211339 (E_RNA) where: Base-Base interactions energy: -44.037 where: short stacking energy: -43.395 Base-Backbone interact. energy: -1.152 local terms energy: -72.021878 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -5.673 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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -395.619840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.619840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.619840 (E_RNA) where: Base-Base interactions energy: -270.674 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.122 local terms energy: -124.824315 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -30.590 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: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -380.810028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.810028 (E_RNA) where: Base-Base interactions energy: -259.622 where: short stacking energy: -116.970 Base-Backbone interact. energy: -1.064 local terms energy: -120.124586 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -32.437 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: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -359.412462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.412462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.412462 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -100.178 Base-Backbone interact. energy: 0.497 local terms energy: -122.801275 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -344.241036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.241036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241036 (E_RNA) where: Base-Base interactions energy: -229.178 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.670 local terms energy: -114.392231 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -10.724 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: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -338.598591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.598591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.598591 (E_RNA) where: Base-Base interactions energy: -240.872 where: short stacking energy: -91.172 Base-Backbone interact. energy: 0.078 local terms energy: -97.804056 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -336.494422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.494422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494422 (E_RNA) where: Base-Base interactions energy: -216.839 where: short stacking energy: -99.376 Base-Backbone interact. energy: -0.834 local terms energy: -118.821735 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -13.267 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -316.833618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.833618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.833618 (E_RNA) where: Base-Base interactions energy: -212.908 where: short stacking energy: -86.089 Base-Backbone interact. energy: -0.052 local terms energy: -103.873668 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -264.657137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.657137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.657137 (E_RNA) where: Base-Base interactions energy: -167.844 where: short stacking energy: -78.089 Base-Backbone interact. energy: 0.610 local terms energy: -97.423227 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -14.396 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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -123.676117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.676117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.676117 (E_RNA) where: Base-Base interactions energy: -57.070 where: short stacking energy: -41.744 Base-Backbone interact. energy: -0.057 local terms energy: -66.548886 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -158.881617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.881617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.881617 (E_RNA) where: Base-Base interactions energy: -81.342 where: short stacking energy: -36.440 Base-Backbone interact. energy: -0.119 local terms energy: -77.420026 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -3.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -390.716964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.716964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.716964 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.450 local terms energy: -117.964126 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -368.742468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.742468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.742468 (E_RNA) where: Base-Base interactions energy: -250.400 where: short stacking energy: -106.736 Base-Backbone interact. energy: -0.127 local terms energy: -118.215379 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -32.636 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: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -361.709117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.709117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.709117 (E_RNA) where: Base-Base interactions energy: -243.583 where: short stacking energy: -113.348 Base-Backbone interact. energy: -0.526 local terms energy: -117.600643 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -32.387 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: 436 Temperature: 1.050000 Total energy: -339.486893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.486893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.486893 (E_RNA) where: Base-Base interactions energy: -224.582 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.548 local terms energy: -114.356135 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -346.830669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.830669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.830669 (E_RNA) where: Base-Base interactions energy: -247.057 where: short stacking energy: -92.585 Base-Backbone interact. energy: 0.014 local terms energy: -99.788274 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -17.616 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -316.051173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.051173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.051173 (E_RNA) where: Base-Base interactions energy: -219.131 where: short stacking energy: -96.384 Base-Backbone interact. energy: -0.171 local terms energy: -96.749392 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -315.886504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.886504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.886504 (E_RNA) where: Base-Base interactions energy: -215.851 where: short stacking energy: -84.739 Base-Backbone interact. energy: 0.335 local terms energy: -100.370830 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -274.718326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.718326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.718326 (E_RNA) where: Base-Base interactions energy: -174.636 where: short stacking energy: -81.490 Base-Backbone interact. energy: -0.013 local terms energy: -100.069643 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -169.916691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.916691 (E_RNA) where: Base-Base interactions energy: -96.261 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.560 local terms energy: -73.095676 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -10.246 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: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -104.927188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.927188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.927188 (E_RNA) where: Base-Base interactions energy: -39.027 where: short stacking energy: -33.854 Base-Backbone interact. energy: -0.326 local terms energy: -65.573648 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -389.391545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.391545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.391545 (E_RNA) where: Base-Base interactions energy: -276.531 where: short stacking energy: -115.989 Base-Backbone interact. energy: -0.415 local terms energy: -112.445531 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -357.432628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.432628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.432628 (E_RNA) where: Base-Base interactions energy: -238.266 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.842 local terms energy: -118.324415 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -29.883 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -355.548435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.548435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.548435 (E_RNA) where: Base-Base interactions energy: -257.224 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.283 local terms energy: -98.041535 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -27.920 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -353.429808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.429808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.429808 (E_RNA) where: Base-Base interactions energy: -241.664 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.335 local terms energy: -111.430857 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -335.635269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.635269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.635269 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.085 local terms energy: -109.757726 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -17.766 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: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -324.630749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.630749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.630749 (E_RNA) where: Base-Base interactions energy: -215.481 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.682 local terms energy: -108.467094 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -315.390391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.390391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.390391 (E_RNA) where: Base-Base interactions energy: -219.796 where: short stacking energy: -104.179 Base-Backbone interact. energy: 0.969 local terms energy: -96.562518 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -283.901589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.901589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.901589 (E_RNA) where: Base-Base interactions energy: -188.597 where: short stacking energy: -84.816 Base-Backbone interact. energy: -0.313 local terms energy: -94.992049 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -149.885943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.885943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.885943 (E_RNA) where: Base-Base interactions energy: -73.158 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.255 local terms energy: -76.472489 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -10.251 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: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -125.156343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.156343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.156343 (E_RNA) where: Base-Base interactions energy: -52.146 where: short stacking energy: -32.867 Base-Backbone interact. energy: 0.208 local terms energy: -73.218201 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -398.513899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.513899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.513899 (E_RNA) where: Base-Base interactions energy: -277.632 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.532 local terms energy: -120.350300 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -376.024830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.024830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.024830 (E_RNA) where: Base-Base interactions energy: -261.390 where: short stacking energy: -108.152 Base-Backbone interact. energy: 1.470 local terms energy: -116.104773 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.185 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -364.624197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.624197 (E_RNA) where: Base-Base interactions energy: -251.422 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.518 local terms energy: -112.684537 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -362.439524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.439524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.439524 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.332 local terms energy: -110.010587 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -31.232 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: 438 Temperature: 1.100000 Total energy: -341.595983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.595983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.595983 (E_RNA) where: Base-Base interactions energy: -229.061 where: short stacking energy: -101.879 Base-Backbone interact. energy: -0.146 local terms energy: -112.388720 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -328.039518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.039518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.039518 (E_RNA) where: Base-Base interactions energy: -214.820 where: short stacking energy: -100.179 Base-Backbone interact. energy: -0.705 local terms energy: -112.514326 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -19.335 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: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -319.084443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.084443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.084443 (E_RNA) where: Base-Base interactions energy: -223.703 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.039 local terms energy: -95.342476 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -279.472264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.472264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.472264 (E_RNA) where: Base-Base interactions energy: -194.152 where: short stacking energy: -82.725 Base-Backbone interact. energy: -0.403 local terms energy: -84.917895 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -109.831858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.831858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.831858 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -42.787 Base-Backbone interact. energy: -0.821 local terms energy: -65.897298 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -113.058403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.058403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.058403 (E_RNA) where: Base-Base interactions energy: -51.612 where: short stacking energy: -38.855 Base-Backbone interact. energy: -0.706 local terms energy: -60.740303 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: 1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -395.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.444714 (E_RNA) where: Base-Base interactions energy: -271.915 where: short stacking energy: -108.661 Base-Backbone interact. energy: -0.254 local terms energy: -123.275390 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -361.809224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.809224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.809224 (E_RNA) where: Base-Base interactions energy: -258.015 where: short stacking energy: -105.719 Base-Backbone interact. energy: -1.179 local terms energy: -102.615877 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -20.167 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -360.264127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.264127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.264127 (E_RNA) where: Base-Base interactions energy: -246.796 where: short stacking energy: -98.135 Base-Backbone interact. energy: -0.726 local terms energy: -112.742253 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -27.165 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: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -339.816969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.816969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.816969 (E_RNA) where: Base-Base interactions energy: -233.175 where: short stacking energy: -98.736 Base-Backbone interact. energy: -0.139 local terms energy: -106.502914 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -365.272670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.272670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.272670 (E_RNA) where: Base-Base interactions energy: -252.014 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.371 local terms energy: -112.887651 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -324.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.805269 (E_RNA) where: Base-Base interactions energy: -212.399 where: short stacking energy: -92.899 Base-Backbone interact. energy: -1.859 local terms energy: -110.546989 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -28.905 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -320.573858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.573858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.573858 (E_RNA) where: Base-Base interactions energy: -221.988 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.209 local terms energy: -98.377148 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -306.373796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.373796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.373796 (E_RNA) where: Base-Base interactions energy: -207.186 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.356 local terms energy: -98.831529 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -20.339 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -120.747942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.747942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.747942 (E_RNA) where: Base-Base interactions energy: -54.475 where: short stacking energy: -36.842 Base-Backbone interact. energy: -0.338 local terms energy: -65.935137 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: 7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -115.906275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.906275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.906275 (E_RNA) where: Base-Base interactions energy: -58.496 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.642 local terms energy: -56.768292 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -386.163322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.163322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.163322 (E_RNA) where: Base-Base interactions energy: -278.310 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.361 local terms energy: -107.492228 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -385.312434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.312434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.312434 (E_RNA) where: Base-Base interactions energy: -268.651 where: short stacking energy: -106.636 Base-Backbone interact. energy: -0.246 local terms energy: -116.415515 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -359.834183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.834183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.834183 (E_RNA) where: Base-Base interactions energy: -255.913 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.022 local terms energy: -103.899023 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -340.449417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.449417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.449417 (E_RNA) where: Base-Base interactions energy: -228.305 where: short stacking energy: -97.852 Base-Backbone interact. energy: -1.406 local terms energy: -110.738743 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -353.799654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.799654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.799654 (E_RNA) where: Base-Base interactions energy: -254.018 where: short stacking energy: -107.084 Base-Backbone interact. energy: 5.416 local terms energy: -105.197392 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -317.287035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.287035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.287035 (E_RNA) where: Base-Base interactions energy: -214.544 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.727 local terms energy: -102.015976 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -306.268537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.268537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.268537 (E_RNA) where: Base-Base interactions energy: -208.396 where: short stacking energy: -89.046 Base-Backbone interact. energy: -0.116 local terms energy: -97.756571 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -280.233423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.233423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.233423 (E_RNA) where: Base-Base interactions energy: -195.021 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.816 local terms energy: -84.396256 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -128.287575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.287575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.287575 (E_RNA) where: Base-Base interactions energy: -56.414 where: short stacking energy: -33.003 Base-Backbone interact. energy: -0.260 local terms energy: -71.613313 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -11.418 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -108.415688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.415688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.415688 (E_RNA) where: Base-Base interactions energy: -49.201 where: short stacking energy: -24.097 Base-Backbone interact. energy: -0.417 local terms energy: -58.797670 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -2.619 tors. eta vs tors. theta energy: 5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -371.648190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.648190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.648190 (E_RNA) where: Base-Base interactions energy: -256.135 where: short stacking energy: -101.999 Base-Backbone interact. energy: 0.384 local terms energy: -115.896717 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -26.518 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: 441 Temperature: 0.950000 Total energy: -386.792642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.792642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.792642 (E_RNA) where: Base-Base interactions energy: -270.965 where: short stacking energy: -106.272 Base-Backbone interact. energy: -0.254 local terms energy: -115.574251 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -358.511670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.511670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.511670 (E_RNA) where: Base-Base interactions energy: -240.876 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.051 local terms energy: -117.583910 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -363.506652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.506652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.506652 (E_RNA) where: Base-Base interactions energy: -242.878 where: short stacking energy: -102.350 Base-Backbone interact. energy: 0.715 local terms energy: -121.343235 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -30.174 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -342.394092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.394092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.394092 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.111 local terms energy: -117.865825 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -27.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -318.987394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.987394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.987394 (E_RNA) where: Base-Base interactions energy: -218.627 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.187 local terms energy: -100.172661 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -24.809 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: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -297.743990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.743990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.743990 (E_RNA) where: Base-Base interactions energy: -195.487 where: short stacking energy: -80.355 Base-Backbone interact. energy: -0.260 local terms energy: -101.996704 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -18.432 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -298.173722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.173722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.173722 (E_RNA) where: Base-Base interactions energy: -206.396 where: short stacking energy: -96.552 Base-Backbone interact. energy: 1.815 local terms energy: -93.592191 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -129.370976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.370976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.370976 (E_RNA) where: Base-Base interactions energy: -55.599 where: short stacking energy: -47.082 Base-Backbone interact. energy: -0.096 local terms energy: -73.676507 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -123.723711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.723711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.723711 (E_RNA) where: Base-Base interactions energy: -50.041 where: short stacking energy: -46.209 Base-Backbone interact. energy: -1.120 local terms energy: -72.562883 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -396.854185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.854185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.854185 (E_RNA) where: Base-Base interactions energy: -279.035 where: short stacking energy: -108.134 Base-Backbone interact. energy: -0.215 local terms energy: -117.605052 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -24.144 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -359.935901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.935901 (E_RNA) where: Base-Base interactions energy: -241.022 where: short stacking energy: -101.037 Base-Backbone interact. energy: 1.835 local terms energy: -120.749077 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -353.453476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.453476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.453476 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -100.023 Base-Backbone interact. energy: -0.033 local terms energy: -113.559349 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -362.024140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.024140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.024140 (E_RNA) where: Base-Base interactions energy: -248.105 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.290 local terms energy: -113.629112 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -327.183132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.183132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.183132 (E_RNA) where: Base-Base interactions energy: -220.395 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.199 local terms energy: -106.588867 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -321.029258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.029258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.029258 (E_RNA) where: Base-Base interactions energy: -213.439 where: short stacking energy: -93.873 Base-Backbone interact. energy: 1.967 local terms energy: -109.557340 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -29.488 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -316.767789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.767789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.767789 (E_RNA) where: Base-Base interactions energy: -206.947 where: short stacking energy: -92.246 Base-Backbone interact. energy: -0.161 local terms energy: -109.660284 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -27.207 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -301.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.445593 (E_RNA) where: Base-Base interactions energy: -209.222 where: short stacking energy: -93.315 Base-Backbone interact. energy: -0.246 local terms energy: -91.977230 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -127.878991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.878991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.878991 (E_RNA) where: Base-Base interactions energy: -61.520 where: short stacking energy: -37.828 Base-Backbone interact. energy: -0.388 local terms energy: -65.971074 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: 2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -111.996612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.996612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.996612 (E_RNA) where: Base-Base interactions energy: -38.585 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.105 local terms energy: -73.306716 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -400.192676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.192676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.192676 (E_RNA) where: Base-Base interactions energy: -274.936 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.371 local terms energy: -124.886082 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -361.683987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.683987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.683987 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -108.273 Base-Backbone interact. energy: -0.091 local terms energy: -116.595337 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -32.104 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: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -358.880127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.880127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.880127 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.019 local terms energy: -111.881313 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -356.663145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.663145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.663145 (E_RNA) where: Base-Base interactions energy: -245.688 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.243 local terms energy: -110.732227 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -348.227578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.227578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.227578 (E_RNA) where: Base-Base interactions energy: -233.623 where: short stacking energy: -103.638 Base-Backbone interact. energy: -0.067 local terms energy: -114.537433 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -30.707 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -323.886709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.886709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.886709 (E_RNA) where: Base-Base interactions energy: -218.112 where: short stacking energy: -89.083 Base-Backbone interact. energy: -0.166 local terms energy: -105.608749 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -305.659008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.659008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.659008 (E_RNA) where: Base-Base interactions energy: -211.332 where: short stacking energy: -88.818 Base-Backbone interact. energy: -0.225 local terms energy: -94.101977 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -312.553632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.553632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.553632 (E_RNA) where: Base-Base interactions energy: -206.470 where: short stacking energy: -85.262 Base-Backbone interact. energy: -1.292 local terms energy: -104.791773 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -168.776669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.776669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.776669 (E_RNA) where: Base-Base interactions energy: -91.069 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.187 local terms energy: -77.520701 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -121.777193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.777193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.777193 (E_RNA) where: Base-Base interactions energy: -44.357 where: short stacking energy: -30.168 Base-Backbone interact. energy: -0.974 local terms energy: -76.446800 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -388.360854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.360854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.360854 (E_RNA) where: Base-Base interactions energy: -261.952 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.164 local terms energy: -126.244858 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -33.089 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -363.377141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.377141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.377141 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -109.389 Base-Backbone interact. energy: -0.847 local terms energy: -115.419728 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -29.518 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: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -371.621351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.621351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.621351 (E_RNA) where: Base-Base interactions energy: -249.949 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.205 local terms energy: -121.467362 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -340.347102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.347102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.347102 (E_RNA) where: Base-Base interactions energy: -234.034 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.495 local terms energy: -105.818204 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -28.862 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -341.418616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.418616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.418616 (E_RNA) where: Base-Base interactions energy: -227.354 where: short stacking energy: -108.238 Base-Backbone interact. energy: 0.538 local terms energy: -114.602513 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -343.769622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.769622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.769622 (E_RNA) where: Base-Base interactions energy: -231.066 where: short stacking energy: -101.243 Base-Backbone interact. energy: 0.788 local terms energy: -113.490815 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -313.820209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.820209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.820209 (E_RNA) where: Base-Base interactions energy: -212.777 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.331 local terms energy: -100.712473 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -305.608214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.608214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.608214 (E_RNA) where: Base-Base interactions energy: -203.776 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.660 local terms energy: -101.172737 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -13.467 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -117.773614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.773614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.773614 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.656 local terms energy: -77.731476 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -113.167112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.167112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.167112 (E_RNA) where: Base-Base interactions energy: -31.884 where: short stacking energy: -32.284 Base-Backbone interact. energy: -0.629 local terms energy: -80.654608 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -395.042601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.042601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.042601 (E_RNA) where: Base-Base interactions energy: -274.079 where: short stacking energy: -123.100 Base-Backbone interact. energy: -0.118 local terms energy: -120.845639 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -363.746126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.746126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.746126 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -109.155 Base-Backbone interact. energy: -0.044 local terms energy: -112.664214 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -367.735896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.735896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.735896 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -116.445 Base-Backbone interact. energy: 0.744 local terms energy: -122.796087 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -347.136884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.136884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.136884 (E_RNA) where: Base-Base interactions energy: -239.305 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.125 local terms energy: -107.706790 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -342.981432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.981432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.981432 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -92.666 Base-Backbone interact. energy: -0.338 local terms energy: -107.925975 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -27.878 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -326.605696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.605696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.605696 (E_RNA) where: Base-Base interactions energy: -219.790 where: short stacking energy: -98.835 Base-Backbone interact. energy: 0.412 local terms energy: -107.227933 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -15.168 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: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -316.828356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.828356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.828356 (E_RNA) where: Base-Base interactions energy: -213.800 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.440 local terms energy: -102.588561 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -27.537 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -290.308122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.308122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.308122 (E_RNA) where: Base-Base interactions energy: -204.679 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.124 local terms energy: -85.504672 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -19.357 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -120.636633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.636633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.636633 (E_RNA) where: Base-Base interactions energy: -42.942 where: short stacking energy: -38.272 Base-Backbone interact. energy: 1.053 local terms energy: -78.748391 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -122.211755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.211755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.211755 (E_RNA) where: Base-Base interactions energy: -47.784 where: short stacking energy: -17.612 Base-Backbone interact. energy: -0.453 local terms energy: -73.974874 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: 1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -392.969441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.969441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.969441 (E_RNA) where: Base-Base interactions energy: -272.044 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.159 local terms energy: -120.766135 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -19.281 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -370.418790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.418790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.418790 (E_RNA) where: Base-Base interactions energy: -256.122 where: short stacking energy: -102.043 Base-Backbone interact. energy: 0.452 local terms energy: -114.749239 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.945 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -355.531783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.531783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.531783 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.243 local terms energy: -108.626745 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -349.715046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.715046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.715046 (E_RNA) where: Base-Base interactions energy: -230.996 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.088 local terms energy: -118.630759 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -335.878589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.878589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.878589 (E_RNA) where: Base-Base interactions energy: -222.296 where: short stacking energy: -94.777 Base-Backbone interact. energy: -0.902 local terms energy: -112.680488 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.322 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -341.595034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.595034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.595034 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -105.789 Base-Backbone interact. energy: 0.527 local terms energy: -102.418298 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -326.185981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.185981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.185981 (E_RNA) where: Base-Base interactions energy: -221.916 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.988 local terms energy: -103.282113 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.594 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -309.972633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.972633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.972633 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -99.231 Base-Backbone interact. energy: -0.243 local terms energy: -96.467716 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -28.562 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: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -132.042562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.042562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.042562 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.198 local terms energy: -77.043588 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -108.930662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.930662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.930662 (E_RNA) where: Base-Base interactions energy: -39.595 where: short stacking energy: -24.297 Base-Backbone interact. energy: -1.660 local terms energy: -67.675836 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: 0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -396.215526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.215526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.215526 (E_RNA) where: Base-Base interactions energy: -271.485 where: short stacking energy: -117.453 Base-Backbone interact. energy: -0.137 local terms energy: -124.593576 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -372.439528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.439528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439528 (E_RNA) where: Base-Base interactions energy: -254.307 where: short stacking energy: -113.185 Base-Backbone interact. energy: -0.401 local terms energy: -117.730785 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -362.556201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.556201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.556201 (E_RNA) where: Base-Base interactions energy: -246.690 where: short stacking energy: -116.680 Base-Backbone interact. energy: 0.116 local terms energy: -115.981741 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -350.955829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.955829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.955829 (E_RNA) where: Base-Base interactions energy: -236.794 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.646 local terms energy: -113.515484 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -330.589729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.589729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.589729 (E_RNA) where: Base-Base interactions energy: -213.690 where: short stacking energy: -86.190 Base-Backbone interact. energy: -0.781 local terms energy: -116.118461 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -336.630576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.630576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.630576 (E_RNA) where: Base-Base interactions energy: -221.385 where: short stacking energy: -100.821 Base-Backbone interact. energy: -0.259 local terms energy: -114.986793 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -26.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -313.175496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.175496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.175496 (E_RNA) where: Base-Base interactions energy: -210.447 where: short stacking energy: -92.118 Base-Backbone interact. energy: -0.198 local terms energy: -102.530370 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -28.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -322.624914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.624914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.624914 (E_RNA) where: Base-Base interactions energy: -216.985 where: short stacking energy: -97.401 Base-Backbone interact. energy: 0.468 local terms energy: -106.107769 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -126.450979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.450979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.450979 (E_RNA) where: Base-Base interactions energy: -52.156 where: short stacking energy: -52.156 Base-Backbone interact. energy: -0.067 local terms energy: -74.228229 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -158.622494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.622494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.622494 (E_RNA) where: Base-Base interactions energy: -91.881 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.320 local terms energy: -66.420832 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -8.962 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: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -383.764930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.764930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.764930 (E_RNA) where: Base-Base interactions energy: -270.631 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.326 local terms energy: -112.808200 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -393.286982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.286982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.286982 (E_RNA) where: Base-Base interactions energy: -268.028 where: short stacking energy: -119.893 Base-Backbone interact. energy: 1.245 local terms energy: -126.503552 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -358.026390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.026390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.026390 (E_RNA) where: Base-Base interactions energy: -239.274 where: short stacking energy: -108.402 Base-Backbone interact. energy: -0.250 local terms energy: -118.502808 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -360.834129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.834129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.834129 (E_RNA) where: Base-Base interactions energy: -240.535 where: short stacking energy: -115.530 Base-Backbone interact. energy: 0.046 local terms energy: -120.344371 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -34.954 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -355.505416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.505416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.505416 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.014 local terms energy: -109.353285 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -318.766936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.766936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.766936 (E_RNA) where: Base-Base interactions energy: -224.542 where: short stacking energy: -101.925 Base-Backbone interact. energy: -0.239 local terms energy: -93.986162 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -25.105 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: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -311.888741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.888741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.888741 (E_RNA) where: Base-Base interactions energy: -207.279 where: short stacking energy: -93.631 Base-Backbone interact. energy: -0.793 local terms energy: -103.816023 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -23.340 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -294.297018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.297018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.297018 (E_RNA) where: Base-Base interactions energy: -197.974 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.101 local terms energy: -96.221593 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -25.841 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -183.882836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.882836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.882836 (E_RNA) where: Base-Base interactions energy: -96.097 where: short stacking energy: -43.919 Base-Backbone interact. energy: -1.014 local terms energy: -86.771568 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -4.106 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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -117.452134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.452134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.452134 (E_RNA) where: Base-Base interactions energy: -35.700 where: short stacking energy: -33.721 Base-Backbone interact. energy: -0.180 local terms energy: -81.571767 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -392.569292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.569292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.569292 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -103.722 Base-Backbone interact. energy: -1.651 local terms energy: -131.201759 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.927 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: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -378.268420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.268420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.268420 (E_RNA) where: Base-Base interactions energy: -260.452 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.364 local terms energy: -117.452322 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -19.118 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -403.281893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.281893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.281893 (E_RNA) where: Base-Base interactions energy: -275.523 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.069 local terms energy: -127.690337 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -348.969497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.969497 (E_RNA) where: Base-Base interactions energy: -229.594 where: short stacking energy: -103.578 Base-Backbone interact. energy: -0.064 local terms energy: -119.311345 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -29.163 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: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -356.802643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.802643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.802643 (E_RNA) where: Base-Base interactions energy: -237.332 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.123 local terms energy: -119.347219 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -34.723 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: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -333.295609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.295609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.295609 (E_RNA) where: Base-Base interactions energy: -227.741 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.557 local terms energy: -104.997246 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -13.161 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: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -311.309413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.309413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.309413 (E_RNA) where: Base-Base interactions energy: -207.879 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.440 local terms energy: -102.990407 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -293.393253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.393253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.393253 (E_RNA) where: Base-Base interactions energy: -211.845 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.231 local terms energy: -81.316475 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -12.461 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: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -170.391894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.391894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.391894 (E_RNA) where: Base-Base interactions energy: -100.166 where: short stacking energy: -46.161 Base-Backbone interact. energy: 4.960 local terms energy: -75.186270 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -115.287820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.287820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.287820 (E_RNA) where: Base-Base interactions energy: -42.701 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.225 local terms energy: -72.361531 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -378.632581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.632581 (E_RNA) where: Base-Base interactions energy: -255.607 where: short stacking energy: -110.240 Base-Backbone interact. energy: 0.688 local terms energy: -123.713277 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -30.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -375.956619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.956619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.956619 (E_RNA) where: Base-Base interactions energy: -267.011 where: short stacking energy: -98.912 Base-Backbone interact. energy: -0.417 local terms energy: -108.528276 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -14.690 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -376.988167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.988167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.988167 (E_RNA) where: Base-Base interactions energy: -256.320 where: short stacking energy: -106.129 Base-Backbone interact. energy: 2.308 local terms energy: -122.976354 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -355.619548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.619548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.619548 (E_RNA) where: Base-Base interactions energy: -243.467 where: short stacking energy: -104.653 Base-Backbone interact. energy: 0.021 local terms energy: -112.173628 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -330.909946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.909946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.909946 (E_RNA) where: Base-Base interactions energy: -223.069 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.097 local terms energy: -107.744067 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -29.864 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: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -329.285705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.285705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.285705 (E_RNA) where: Base-Base interactions energy: -215.451 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.214 local terms energy: -113.621419 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -29.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -286.909352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.909352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.909352 (E_RNA) where: Base-Base interactions energy: -190.940 where: short stacking energy: -81.331 Base-Backbone interact. energy: -0.194 local terms energy: -95.775523 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -307.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.441040 (E_RNA) where: Base-Base interactions energy: -202.036 where: short stacking energy: -87.624 Base-Backbone interact. energy: -0.907 local terms energy: -104.497705 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -126.529401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.529401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.529401 (E_RNA) where: Base-Base interactions energy: -50.657 where: short stacking energy: -47.140 Base-Backbone interact. energy: -0.153 local terms energy: -75.719173 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -137.209977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.209977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.209977 (E_RNA) where: Base-Base interactions energy: -72.451 where: short stacking energy: -45.477 Base-Backbone interact. energy: -0.763 local terms energy: -63.996228 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -1.935 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -383.004745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.004745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.004745 (E_RNA) where: Base-Base interactions energy: -251.568 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.051 local terms energy: -131.386008 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -381.561862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.561862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.561862 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -102.646 Base-Backbone interact. energy: -0.440 local terms energy: -123.367220 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -375.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897668 (E_RNA) where: Base-Base interactions energy: -259.306 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.994 local terms energy: -115.597728 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -18.632 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -361.001562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.001562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.001562 (E_RNA) where: Base-Base interactions energy: -237.242 where: short stacking energy: -102.163 Base-Backbone interact. energy: -0.389 local terms energy: -123.370917 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -31.316 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -328.790534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.790534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.790534 (E_RNA) where: Base-Base interactions energy: -214.418 where: short stacking energy: -98.964 Base-Backbone interact. energy: -0.113 local terms energy: -114.259671 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -329.857466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.857466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.857466 (E_RNA) where: Base-Base interactions energy: -220.269 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.081 local terms energy: -109.507533 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -312.593858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.593858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.593858 (E_RNA) where: Base-Base interactions energy: -211.254 where: short stacking energy: -84.705 Base-Backbone interact. energy: -0.090 local terms energy: -101.250445 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -299.675726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.675726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.675726 (E_RNA) where: Base-Base interactions energy: -195.813 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.156 local terms energy: -103.705946 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -176.589632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.589632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.589632 (E_RNA) where: Base-Base interactions energy: -102.667 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.519 local terms energy: -73.403786 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -120.068740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.068740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.068740 (E_RNA) where: Base-Base interactions energy: -45.412 where: short stacking energy: -29.918 Base-Backbone interact. energy: -0.829 local terms energy: -73.827944 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: 1.585 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: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -378.665485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.665485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.665485 (E_RNA) where: Base-Base interactions energy: -251.491 where: short stacking energy: -122.776 Base-Backbone interact. energy: -0.007 local terms energy: -127.167106 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -378.321789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.321789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.321789 (E_RNA) where: Base-Base interactions energy: -264.244 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.896 local terms energy: -113.181151 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -366.177046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.177046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.177046 (E_RNA) where: Base-Base interactions energy: -246.700 where: short stacking energy: -102.165 Base-Backbone interact. energy: -1.507 local terms energy: -117.970368 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -370.649308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.649308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.649308 (E_RNA) where: Base-Base interactions energy: -251.664 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.074 local terms energy: -118.911166 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -345.639340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.639340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.639340 (E_RNA) where: Base-Base interactions energy: -236.205 where: short stacking energy: -112.517 Base-Backbone interact. energy: 1.686 local terms energy: -111.120976 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -35.791 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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -324.597165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.597165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.597165 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -97.031 Base-Backbone interact. energy: -0.099 local terms energy: -103.285284 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -8.309 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -319.045723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.045723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.045723 (E_RNA) where: Base-Base interactions energy: -210.869 where: short stacking energy: -94.713 Base-Backbone interact. energy: -0.045 local terms energy: -108.131460 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -317.150967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.150967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.150967 (E_RNA) where: Base-Base interactions energy: -215.166 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.614 local terms energy: -101.371367 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -161.085016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.085016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.085016 (E_RNA) where: Base-Base interactions energy: -88.483 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.103 local terms energy: -72.499102 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -11.196 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: 452 Temperature: 1.350000 Total energy: -141.755689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.755689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.755689 (E_RNA) where: Base-Base interactions energy: -64.626 where: short stacking energy: -41.700 Base-Backbone interact. energy: 0.657 local terms energy: -77.786624 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -372.796180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.796180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.796180 (E_RNA) where: Base-Base interactions energy: -250.333 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.158 local terms energy: -122.304691 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -376.299266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.299266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.299266 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.506 local terms energy: -115.524299 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -21.117 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -376.689934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.689934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.689934 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -104.225 Base-Backbone interact. energy: -0.144 local terms energy: -122.228484 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.252 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -350.369577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.369577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.369577 (E_RNA) where: Base-Base interactions energy: -244.477 where: short stacking energy: -96.611 Base-Backbone interact. energy: -0.651 local terms energy: -105.240830 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -352.248775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.248775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.248775 (E_RNA) where: Base-Base interactions energy: -246.060 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.179 local terms energy: -106.009875 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -32.475 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -307.992824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.992824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.992824 (E_RNA) where: Base-Base interactions energy: -208.205 where: short stacking energy: -87.091 Base-Backbone interact. energy: -0.209 local terms energy: -99.578835 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -291.420555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.420555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.420555 (E_RNA) where: Base-Base interactions energy: -190.183 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.244 local terms energy: -100.994209 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -305.934029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.934029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.934029 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -96.228 Base-Backbone interact. energy: -0.070 local terms energy: -97.338356 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -129.748068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.748068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.748068 (E_RNA) where: Base-Base interactions energy: -58.063 where: short stacking energy: -58.063 Base-Backbone interact. energy: -0.423 local terms energy: -71.262270 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -115.833414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.833414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.833414 (E_RNA) where: Base-Base interactions energy: -46.699 where: short stacking energy: -42.135 Base-Backbone interact. energy: -0.064 local terms energy: -69.070105 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -378.301320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.301320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.301320 (E_RNA) where: Base-Base interactions energy: -260.584 where: short stacking energy: -108.909 Base-Backbone interact. energy: -0.204 local terms energy: -117.512882 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -28.610 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -358.825366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.825366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.825366 (E_RNA) where: Base-Base interactions energy: -240.705 where: short stacking energy: -111.962 Base-Backbone interact. energy: 0.017 local terms energy: -118.136926 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -19.536 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: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -385.545670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.545670 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -106.106 Base-Backbone interact. energy: 0.432 local terms energy: -121.256388 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -350.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.980480 (E_RNA) where: Base-Base interactions energy: -243.707 where: short stacking energy: -91.640 Base-Backbone interact. energy: -1.158 local terms energy: -106.115383 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -347.499601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.499601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.499601 (E_RNA) where: Base-Base interactions energy: -239.276 where: short stacking energy: -111.085 Base-Backbone interact. energy: -0.169 local terms energy: -108.055427 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -326.241857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.241857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.241857 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -89.237 Base-Backbone interact. energy: -1.601 local terms energy: -112.291081 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -22.491 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: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -319.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.749893 (E_RNA) where: Base-Base interactions energy: -216.261 where: short stacking energy: -90.934 Base-Backbone interact. energy: -1.142 local terms energy: -102.346190 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -10.753 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: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -271.779419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.779419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.779419 (E_RNA) where: Base-Base interactions energy: -170.951 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.386 local terms energy: -100.442030 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -121.135049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.135049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.135049 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -42.406 Base-Backbone interact. energy: -0.222 local terms energy: -75.864512 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -113.161638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.161638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.161638 (E_RNA) where: Base-Base interactions energy: -43.595 where: short stacking energy: -39.407 Base-Backbone interact. energy: 0.789 local terms energy: -70.354874 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -379.397966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.397966 (E_RNA) where: Base-Base interactions energy: -268.409 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.946 local terms energy: -110.042481 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -395.382075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.382075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382075 (E_RNA) where: Base-Base interactions energy: -275.673 where: short stacking energy: -119.648 Base-Backbone interact. energy: -0.319 local terms energy: -119.390169 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -33.018 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: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -352.851185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.851185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.851185 (E_RNA) where: Base-Base interactions energy: -235.116 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.183 local terms energy: -117.551870 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.523 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -354.284681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.284681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.284681 (E_RNA) where: Base-Base interactions energy: -252.093 where: short stacking energy: -96.638 Base-Backbone interact. energy: 2.316 local terms energy: -104.507322 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -21.836 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: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -357.706665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.706665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.706665 (E_RNA) where: Base-Base interactions energy: -241.539 where: short stacking energy: -114.035 Base-Backbone interact. energy: -0.054 local terms energy: -116.113558 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -32.267 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -334.606302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.606302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.606302 (E_RNA) where: Base-Base interactions energy: -221.828 where: short stacking energy: -96.777 Base-Backbone interact. energy: -0.253 local terms energy: -112.526027 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -26.626 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: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -319.664153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.664153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.664153 (E_RNA) where: Base-Base interactions energy: -220.212 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.716 local terms energy: -98.736087 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -259.389819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.389819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.389819 (E_RNA) where: Base-Base interactions energy: -168.731 where: short stacking energy: -61.933 Base-Backbone interact. energy: -1.252 local terms energy: -89.407061 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -14.640 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -112.514830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.514830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.514830 (E_RNA) where: Base-Base interactions energy: -42.300 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.292 local terms energy: -69.922610 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -187.323088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.323088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.323088 (E_RNA) where: Base-Base interactions energy: -103.314 where: short stacking energy: -65.491 Base-Backbone interact. energy: 0.559 local terms energy: -84.568810 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -18.015 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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -397.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.739243 (E_RNA) where: Base-Base interactions energy: -271.585 where: short stacking energy: -122.442 Base-Backbone interact. energy: 0.984 local terms energy: -127.138449 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -32.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -376.260205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.260205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.260205 (E_RNA) where: Base-Base interactions energy: -256.393 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.025 local terms energy: -119.842607 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -356.173597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.173597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.173597 (E_RNA) where: Base-Base interactions energy: -249.001 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.200 local terms energy: -106.973276 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -356.858701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.858701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.858701 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -95.405 Base-Backbone interact. energy: -1.058 local terms energy: -114.047676 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -343.968473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.968473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.968473 (E_RNA) where: Base-Base interactions energy: -234.115 where: short stacking energy: -109.617 Base-Backbone interact. energy: -0.436 local terms energy: -109.417567 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -302.894244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.894244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.894244 (E_RNA) where: Base-Base interactions energy: -197.311 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.120 local terms energy: -105.463089 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -325.560964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.560964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.560964 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -94.831 Base-Backbone interact. energy: -0.009 local terms energy: -109.356560 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -27.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -278.691040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.691040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.691040 (E_RNA) where: Base-Base interactions energy: -198.378 where: short stacking energy: -91.321 Base-Backbone interact. energy: 0.276 local terms energy: -80.588737 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -187.605961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.605961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.605961 (E_RNA) where: Base-Base interactions energy: -94.439 where: short stacking energy: -54.895 Base-Backbone interact. energy: -0.704 local terms energy: -92.463170 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -14.784 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -112.644337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.644337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.644337 (E_RNA) where: Base-Base interactions energy: -47.610 where: short stacking energy: -39.480 Base-Backbone interact. energy: 0.035 local terms energy: -65.069063 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: 3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -392.603442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.603442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.603442 (E_RNA) where: Base-Base interactions energy: -270.085 where: short stacking energy: -112.510 Base-Backbone interact. energy: 0.642 local terms energy: -123.160749 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -32.102 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -365.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560688 (E_RNA) where: Base-Base interactions energy: -249.329 where: short stacking energy: -97.284 Base-Backbone interact. energy: -1.317 local terms energy: -114.913757 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -373.797276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.797276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.797276 (E_RNA) where: Base-Base interactions energy: -262.680 where: short stacking energy: -104.121 Base-Backbone interact. energy: 0.792 local terms energy: -111.909829 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -351.810493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.810493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.810493 (E_RNA) where: Base-Base interactions energy: -240.137 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.203 local terms energy: -111.470343 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -32.699 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -339.361165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.361165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.361165 (E_RNA) where: Base-Base interactions energy: -224.724 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.004 local terms energy: -114.633635 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -308.979748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.979748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.979748 (E_RNA) where: Base-Base interactions energy: -207.417 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.193 local terms energy: -101.369597 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -304.569993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.569993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.569993 (E_RNA) where: Base-Base interactions energy: -211.685 where: short stacking energy: -85.644 Base-Backbone interact. energy: -0.275 local terms energy: -92.609610 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -15.724 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -272.997100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.997100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.997100 (E_RNA) where: Base-Base interactions energy: -202.809 where: short stacking energy: -79.168 Base-Backbone interact. energy: 1.304 local terms energy: -71.492175 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -225.281851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.281851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.281851 (E_RNA) where: Base-Base interactions energy: -145.940 where: short stacking energy: -75.768 Base-Backbone interact. energy: -0.018 local terms energy: -79.324233 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -120.983518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.983518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.983518 (E_RNA) where: Base-Base interactions energy: -49.610 where: short stacking energy: -42.098 Base-Backbone interact. energy: -0.068 local terms energy: -71.304852 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -390.515138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.515138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.515138 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.853 local terms energy: -115.556211 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -370.418774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.418774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.418774 (E_RNA) where: Base-Base interactions energy: -252.728 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.323 local terms energy: -117.367694 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -25.842 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -375.545247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.545247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.545247 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.163 local terms energy: -111.678614 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.471 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -348.277527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.277527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.277527 (E_RNA) where: Base-Base interactions energy: -233.071 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.008 local terms energy: -115.198399 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -311.431214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.431214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.431214 (E_RNA) where: Base-Base interactions energy: -212.735 where: short stacking energy: -87.293 Base-Backbone interact. energy: 0.734 local terms energy: -99.430353 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -341.606285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.606285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.606285 (E_RNA) where: Base-Base interactions energy: -231.072 where: short stacking energy: -103.089 Base-Backbone interact. energy: -0.240 local terms energy: -110.295057 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -290.363013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.363013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.363013 (E_RNA) where: Base-Base interactions energy: -198.260 where: short stacking energy: -86.051 Base-Backbone interact. energy: 1.895 local terms energy: -93.998028 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -287.656747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.656747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.656747 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -88.383 Base-Backbone interact. energy: 2.443 local terms energy: -98.588717 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -203.524723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.524723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.524723 (E_RNA) where: Base-Base interactions energy: -135.360 where: short stacking energy: -62.570 Base-Backbone interact. energy: 0.282 local terms energy: -68.446602 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -11.746 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -114.383019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.383019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.383019 (E_RNA) where: Base-Base interactions energy: -46.525 where: short stacking energy: -36.872 Base-Backbone interact. energy: -0.094 local terms energy: -67.764013 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -380.292728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.292728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.292728 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -106.363 Base-Backbone interact. energy: -0.281 local terms energy: -118.576121 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -383.143815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.143815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.143815 (E_RNA) where: Base-Base interactions energy: -264.498 where: short stacking energy: -111.363 Base-Backbone interact. energy: -2.726 local terms energy: -115.919664 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -16.199 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: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -365.766644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.766644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.766644 (E_RNA) where: Base-Base interactions energy: -259.464 where: short stacking energy: -101.996 Base-Backbone interact. energy: -1.418 local terms energy: -104.885459 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -14.310 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -345.383978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.383978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.383978 (E_RNA) where: Base-Base interactions energy: -229.861 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.257 local terms energy: -115.265728 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -326.964525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.964525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.964525 (E_RNA) where: Base-Base interactions energy: -228.616 where: short stacking energy: -103.522 Base-Backbone interact. energy: -0.092 local terms energy: -98.256177 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -23.093 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: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -332.943009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.943009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.943009 (E_RNA) where: Base-Base interactions energy: -230.132 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.750 local terms energy: -102.061194 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -297.072831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.072831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.072831 (E_RNA) where: Base-Base interactions energy: -210.015 where: short stacking energy: -83.136 Base-Backbone interact. energy: -0.785 local terms energy: -86.273350 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -17.939 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -298.621380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.621380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.621380 (E_RNA) where: Base-Base interactions energy: -209.992 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.180 local terms energy: -88.449669 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -183.209603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.209603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.209603 (E_RNA) where: Base-Base interactions energy: -105.213 where: short stacking energy: -57.898 Base-Backbone interact. energy: 0.345 local terms energy: -78.341109 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -112.914877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.914877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.914877 (E_RNA) where: Base-Base interactions energy: -45.315 where: short stacking energy: -42.263 Base-Backbone interact. energy: -1.275 local terms energy: -66.324929 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -3.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -381.849203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.849203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.849203 (E_RNA) where: Base-Base interactions energy: -261.337 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.248 local terms energy: -120.263830 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -369.212080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.212080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.212080 (E_RNA) where: Base-Base interactions energy: -246.676 where: short stacking energy: -103.204 Base-Backbone interact. energy: -0.051 local terms energy: -122.485288 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -349.408602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.408602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.408602 (E_RNA) where: Base-Base interactions energy: -223.882 where: short stacking energy: -100.621 Base-Backbone interact. energy: 0.335 local terms energy: -125.861599 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -33.173 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: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -360.926506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.926506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.926506 (E_RNA) where: Base-Base interactions energy: -246.566 where: short stacking energy: -88.520 Base-Backbone interact. energy: -2.512 local terms energy: -111.849176 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -326.834044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.834044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.834044 (E_RNA) where: Base-Base interactions energy: -223.170 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.119 local terms energy: -103.544684 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -332.335519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.335519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.335519 (E_RNA) where: Base-Base interactions energy: -222.218 where: short stacking energy: -101.123 Base-Backbone interact. energy: -0.132 local terms energy: -109.985468 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -303.315331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.315331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.315331 (E_RNA) where: Base-Base interactions energy: -216.085 where: short stacking energy: -89.026 Base-Backbone interact. energy: 4.814 local terms energy: -92.044224 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -312.771559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.771559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.771559 (E_RNA) where: Base-Base interactions energy: -208.953 where: short stacking energy: -92.165 Base-Backbone interact. energy: -0.048 local terms energy: -103.770088 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -28.357 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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -186.877994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.877994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.877994 (E_RNA) where: Base-Base interactions energy: -108.927 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.208 local terms energy: -77.742915 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -106.015989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.015989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.015989 (E_RNA) where: Base-Base interactions energy: -40.801 where: short stacking energy: -39.106 Base-Backbone interact. energy: 0.350 local terms energy: -65.565262 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -376.740898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.740898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.740898 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -108.886 Base-Backbone interact. energy: -0.144 local terms energy: -117.375030 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -371.472428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.472428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.472428 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.200 local terms energy: -119.378033 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -370.660686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.660686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.660686 (E_RNA) where: Base-Base interactions energy: -261.375 where: short stacking energy: -110.566 Base-Backbone interact. energy: -0.320 local terms energy: -108.965726 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -27.435 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: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -331.583176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.583176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.583176 (E_RNA) where: Base-Base interactions energy: -224.095 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.032 local terms energy: -107.456403 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -357.527778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.527778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.527778 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.750 local terms energy: -115.372909 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.218 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -319.637444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.637444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.637444 (E_RNA) where: Base-Base interactions energy: -215.695 where: short stacking energy: -92.608 Base-Backbone interact. energy: -0.183 local terms energy: -103.758645 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -26.743 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -306.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.128355 (E_RNA) where: Base-Base interactions energy: -212.362 where: short stacking energy: -94.896 Base-Backbone interact. energy: -0.095 local terms energy: -93.671335 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -22.819 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -314.407612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.407612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.407612 (E_RNA) where: Base-Base interactions energy: -216.417 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.098 local terms energy: -97.892812 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.696 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: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -201.337730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.337730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.337730 (E_RNA) where: Base-Base interactions energy: -108.721 where: short stacking energy: -54.567 Base-Backbone interact. energy: -0.270 local terms energy: -92.347018 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -116.904598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.904598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.904598 (E_RNA) where: Base-Base interactions energy: -41.097 where: short stacking energy: -31.866 Base-Backbone interact. energy: 2.159 local terms energy: -77.966324 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -5.228 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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -377.777244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.777244 (E_RNA) where: Base-Base interactions energy: -255.413 where: short stacking energy: -109.182 Base-Backbone interact. energy: -0.745 local terms energy: -121.618607 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -31.184 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: 462 Temperature: 0.950000 Total energy: -374.648001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.648001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.648001 (E_RNA) where: Base-Base interactions energy: -250.626 where: short stacking energy: -103.568 Base-Backbone interact. energy: -0.073 local terms energy: -123.948759 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -36.996 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -377.978982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.978982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.978982 (E_RNA) where: Base-Base interactions energy: -260.396 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.026 local terms energy: -117.557342 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -348.949414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.949414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.949414 (E_RNA) where: Base-Base interactions energy: -232.598 where: short stacking energy: -105.847 Base-Backbone interact. energy: -0.896 local terms energy: -115.455521 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -32.389 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: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -353.736427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.736427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.736427 (E_RNA) where: Base-Base interactions energy: -238.373 where: short stacking energy: -106.047 Base-Backbone interact. energy: 0.284 local terms energy: -115.647379 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -327.878866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.878866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.878866 (E_RNA) where: Base-Base interactions energy: -226.387 where: short stacking energy: -100.189 Base-Backbone interact. energy: -0.390 local terms energy: -101.102020 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -22.442 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -321.888159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.888159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.888159 (E_RNA) where: Base-Base interactions energy: -222.291 where: short stacking energy: -96.975 Base-Backbone interact. energy: -0.048 local terms energy: -99.549099 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -292.939919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.939919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.939919 (E_RNA) where: Base-Base interactions energy: -201.337 where: short stacking energy: -87.180 Base-Backbone interact. energy: 0.196 local terms energy: -91.799087 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -184.173412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.173412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.173412 (E_RNA) where: Base-Base interactions energy: -111.213 where: short stacking energy: -54.887 Base-Backbone interact. energy: 0.791 local terms energy: -73.751608 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -116.245100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.245100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.245100 (E_RNA) where: Base-Base interactions energy: -36.479 where: short stacking energy: -36.479 Base-Backbone interact. energy: -0.243 local terms energy: -79.523155 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -387.704657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.704657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.704657 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.654 local terms energy: -119.625601 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -372.704640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.704640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.704640 (E_RNA) where: Base-Base interactions energy: -258.302 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.253 local terms energy: -114.149495 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -353.278601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.278601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.278601 (E_RNA) where: Base-Base interactions energy: -243.151 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.535 local terms energy: -109.592577 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -366.016172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.016172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.016172 (E_RNA) where: Base-Base interactions energy: -250.459 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.425 local terms energy: -115.132610 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -30.963 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -338.994421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.994421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.994421 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.165 local terms energy: -111.238398 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -29.852 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -332.129817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.129817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.129817 (E_RNA) where: Base-Base interactions energy: -226.070 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.258 local terms energy: -105.801181 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -301.780299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.780299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.780299 (E_RNA) where: Base-Base interactions energy: -206.323 where: short stacking energy: -89.900 Base-Backbone interact. energy: -1.475 local terms energy: -93.982312 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -279.417475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.417475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.417475 (E_RNA) where: Base-Base interactions energy: -181.102 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.031 local terms energy: -98.284703 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -211.963475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.963475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.963475 (E_RNA) where: Base-Base interactions energy: -128.321 where: short stacking energy: -47.010 Base-Backbone interact. energy: -0.292 local terms energy: -83.350396 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -113.562706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.562706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.562706 (E_RNA) where: Base-Base interactions energy: -42.902 where: short stacking energy: -41.077 Base-Backbone interact. energy: 0.320 local terms energy: -70.980883 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -5.426 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -386.238858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.238858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.238858 (E_RNA) where: Base-Base interactions energy: -259.920 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.198 local terms energy: -126.120770 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -364.570182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.570182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.570182 (E_RNA) where: Base-Base interactions energy: -245.435 where: short stacking energy: -96.585 Base-Backbone interact. energy: 0.013 local terms energy: -119.148616 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -372.837451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.837451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.837451 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -108.562 Base-Backbone interact. energy: 0.464 local terms energy: -113.555661 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.749 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -341.075743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.075743 (E_RNA) where: Base-Base interactions energy: -233.198 where: short stacking energy: -105.212 Base-Backbone interact. energy: -0.448 local terms energy: -107.430049 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -318.933112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.933112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.933112 (E_RNA) where: Base-Base interactions energy: -224.112 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.105 local terms energy: -94.716197 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -11.100 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: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -329.422621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.422621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.422621 (E_RNA) where: Base-Base interactions energy: -223.848 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.142 local terms energy: -105.433225 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -285.805353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.805353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.805353 (E_RNA) where: Base-Base interactions energy: -196.236 where: short stacking energy: -98.428 Base-Backbone interact. energy: 1.692 local terms energy: -91.262339 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -19.873 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: 464 Temperature: 1.250000 Total energy: -301.330501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.330501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.330501 (E_RNA) where: Base-Base interactions energy: -202.536 where: short stacking energy: -87.707 Base-Backbone interact. energy: 1.395 local terms energy: -100.189019 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -14.228 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: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -183.900168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.900168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.900168 (E_RNA) where: Base-Base interactions energy: -98.826 where: short stacking energy: -50.200 Base-Backbone interact. energy: -0.423 local terms energy: -84.651350 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -115.088789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.088789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.088789 (E_RNA) where: Base-Base interactions energy: -34.594 where: short stacking energy: -34.497 Base-Backbone interact. energy: 0.200 local terms energy: -80.694159 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -383.597983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.597983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.597983 (E_RNA) where: Base-Base interactions energy: -265.465 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.108 local terms energy: -118.024804 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -33.058 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -371.647863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.647863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.647863 (E_RNA) where: Base-Base interactions energy: -259.797 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.420 local terms energy: -111.430293 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -374.175998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.175998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.175998 (E_RNA) where: Base-Base interactions energy: -262.100 where: short stacking energy: -112.158 Base-Backbone interact. energy: 1.537 local terms energy: -113.613727 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -343.532166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.532166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.532166 (E_RNA) where: Base-Base interactions energy: -234.563 where: short stacking energy: -107.209 Base-Backbone interact. energy: -1.059 local terms energy: -107.909953 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -310.485383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.485383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.485383 (E_RNA) where: Base-Base interactions energy: -208.745 where: short stacking energy: -87.331 Base-Backbone interact. energy: 0.621 local terms energy: -102.362276 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -317.652777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.652777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.652777 (E_RNA) where: Base-Base interactions energy: -215.456 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.102 local terms energy: -102.094400 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -12.751 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: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -267.683668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.683668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.683668 (E_RNA) where: Base-Base interactions energy: -168.403 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.694 local terms energy: -98.587026 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -14.900 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -299.331922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.331922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.331922 (E_RNA) where: Base-Base interactions energy: -200.276 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.210 local terms energy: -98.846049 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -196.898749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.898749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.898749 (E_RNA) where: Base-Base interactions energy: -125.925 where: short stacking energy: -72.608 Base-Backbone interact. energy: 0.853 local terms energy: -71.826949 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -122.633182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.633182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.633182 (E_RNA) where: Base-Base interactions energy: -51.778 where: short stacking energy: -51.778 Base-Backbone interact. energy: 0.797 local terms energy: -71.652483 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -381.104767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.104767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104767 (E_RNA) where: Base-Base interactions energy: -261.740 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.940 local terms energy: -118.425504 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -390.807438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.807438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.807438 (E_RNA) where: Base-Base interactions energy: -271.307 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.331 local terms energy: -119.169480 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -30.786 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: 466 Temperature: 1.000000 Total energy: -356.278987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.278987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.278987 (E_RNA) where: Base-Base interactions energy: -236.256 where: short stacking energy: -104.554 Base-Backbone interact. energy: -2.408 local terms energy: -117.614959 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -29.551 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -366.500706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.500706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.500706 (E_RNA) where: Base-Base interactions energy: -257.743 where: short stacking energy: -110.390 Base-Backbone interact. energy: -0.294 local terms energy: -108.463595 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -325.757765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.757765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.757765 (E_RNA) where: Base-Base interactions energy: -229.967 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.151 local terms energy: -95.639838 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -321.410675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.410675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.410675 (E_RNA) where: Base-Base interactions energy: -217.220 where: short stacking energy: -94.476 Base-Backbone interact. energy: 0.998 local terms energy: -105.189332 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -23.441 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -323.074369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.074369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.074369 (E_RNA) where: Base-Base interactions energy: -228.084 where: short stacking energy: -92.812 Base-Backbone interact. energy: 0.697 local terms energy: -95.686860 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -256.446634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.446634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.446634 (E_RNA) where: Base-Base interactions energy: -159.054 where: short stacking energy: -77.279 Base-Backbone interact. energy: -0.564 local terms energy: -96.828468 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -17.531 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -182.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.759527 (E_RNA) where: Base-Base interactions energy: -103.842 where: short stacking energy: -46.634 Base-Backbone interact. energy: 2.751 local terms energy: -81.668172 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -117.326666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.326666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.326666 (E_RNA) where: Base-Base interactions energy: -42.335 where: short stacking energy: -42.086 Base-Backbone interact. energy: -0.118 local terms energy: -74.873663 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -374.834428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.834428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.834428 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.599 local terms energy: -125.628686 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -390.252517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.252517 (E_RNA) where: Base-Base interactions energy: -272.875 where: short stacking energy: -106.672 Base-Backbone interact. energy: -0.260 local terms energy: -117.117873 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -355.656368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.656368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.656368 (E_RNA) where: Base-Base interactions energy: -245.488 where: short stacking energy: -112.360 Base-Backbone interact. energy: -0.772 local terms energy: -109.396678 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -28.578 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: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -371.184769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.184769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.184769 (E_RNA) where: Base-Base interactions energy: -249.289 where: short stacking energy: -103.599 Base-Backbone interact. energy: -0.683 local terms energy: -121.212241 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -29.804 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -327.946948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.946948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.946948 (E_RNA) where: Base-Base interactions energy: -217.643 where: short stacking energy: -88.562 Base-Backbone interact. energy: -0.174 local terms energy: -110.129991 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -22.598 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -322.849520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.849520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.849520 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.973 local terms energy: -98.980172 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -15.236 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: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -325.267633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.267633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.267633 (E_RNA) where: Base-Base interactions energy: -212.342 where: short stacking energy: -86.128 Base-Backbone interact. energy: -0.367 local terms energy: -112.558331 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -14.342 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -257.365996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.365996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.365996 (E_RNA) where: Base-Base interactions energy: -164.989 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.067 local terms energy: -92.309872 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -190.850754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.850754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.850754 (E_RNA) where: Base-Base interactions energy: -106.867 where: short stacking energy: -55.578 Base-Backbone interact. energy: -0.500 local terms energy: -83.483496 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -10.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -123.634056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.634056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.634056 (E_RNA) where: Base-Base interactions energy: -40.367 where: short stacking energy: -40.049 Base-Backbone interact. energy: -0.023 local terms energy: -83.243923 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -393.098608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.098608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.098608 (E_RNA) where: Base-Base interactions energy: -275.640 where: short stacking energy: -105.924 Base-Backbone interact. energy: -0.188 local terms energy: -117.270730 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -368.046158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.046158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.046158 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.311 local terms energy: -117.040066 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -29.668 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: 468 Temperature: 1.000000 Total energy: -361.905578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.905578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.905578 (E_RNA) where: Base-Base interactions energy: -240.919 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.642 local terms energy: -120.345199 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -27.298 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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -341.091721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.091721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.091721 (E_RNA) where: Base-Base interactions energy: -241.436 where: short stacking energy: -106.658 Base-Backbone interact. energy: -0.144 local terms energy: -99.512157 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -324.638540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.638540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.638540 (E_RNA) where: Base-Base interactions energy: -224.473 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.901 local terms energy: -99.264749 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -321.947229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.947229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.947229 (E_RNA) where: Base-Base interactions energy: -204.812 where: short stacking energy: -93.969 Base-Backbone interact. energy: -0.535 local terms energy: -116.600492 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -321.361319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.361319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.361319 (E_RNA) where: Base-Base interactions energy: -225.695 where: short stacking energy: -91.094 Base-Backbone interact. energy: -0.373 local terms energy: -95.293894 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -262.452305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.452305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.452305 (E_RNA) where: Base-Base interactions energy: -155.146 where: short stacking energy: -71.085 Base-Backbone interact. energy: 0.111 local terms energy: -107.417336 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -214.577568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.577568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.577568 (E_RNA) where: Base-Base interactions energy: -123.378 where: short stacking energy: -66.025 Base-Backbone interact. energy: -0.190 local terms energy: -91.009168 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -120.358137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.358137 (E_RNA) where: Base-Base interactions energy: -47.606 where: short stacking energy: -47.046 Base-Backbone interact. energy: -0.168 local terms energy: -72.584450 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -393.573390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.573390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.573390 (E_RNA) where: Base-Base interactions energy: -272.602 where: short stacking energy: -100.395 Base-Backbone interact. energy: -0.772 local terms energy: -120.199964 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -369.279255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.279255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.279255 (E_RNA) where: Base-Base interactions energy: -249.167 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.161 local terms energy: -119.950611 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -368.658524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.658524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.658524 (E_RNA) where: Base-Base interactions energy: -256.163 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.876 local terms energy: -111.619890 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -336.624750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.624750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.624750 (E_RNA) where: Base-Base interactions energy: -231.275 where: short stacking energy: -100.939 Base-Backbone interact. energy: -0.077 local terms energy: -105.272616 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -11.717 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -331.852275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.852275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.852275 (E_RNA) where: Base-Base interactions energy: -231.391 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.243 local terms energy: -100.218555 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -17.773 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -323.232013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.232013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.232013 (E_RNA) where: Base-Base interactions energy: -223.679 where: short stacking energy: -97.265 Base-Backbone interact. energy: -0.385 local terms energy: -99.167708 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -316.588653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.588653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.588653 (E_RNA) where: Base-Base interactions energy: -216.749 where: short stacking energy: -94.177 Base-Backbone interact. energy: -0.338 local terms energy: -99.501438 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -22.563 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -278.963890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.963890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.963890 (E_RNA) where: Base-Base interactions energy: -178.457 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.038 local terms energy: -100.468304 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -208.493231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.493231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.493231 (E_RNA) where: Base-Base interactions energy: -124.918 where: short stacking energy: -69.541 Base-Backbone interact. energy: 0.490 local terms energy: -84.065061 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -13.996 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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -124.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.412136 (E_RNA) where: Base-Base interactions energy: -34.392 where: short stacking energy: -32.619 Base-Backbone interact. energy: -0.237 local terms energy: -89.783635 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -392.295265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.295265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.295265 (E_RNA) where: Base-Base interactions energy: -266.912 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.647 local terms energy: -124.735599 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -378.489917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.489917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.489917 (E_RNA) where: Base-Base interactions energy: -258.113 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.353 local terms energy: -120.024445 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -335.703057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.703057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.703057 (E_RNA) where: Base-Base interactions energy: -231.561 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.765 local terms energy: -103.377286 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -370.253464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.253464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.253464 (E_RNA) where: Base-Base interactions energy: -253.955 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.416 local terms energy: -115.882773 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -327.144133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.144133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.144133 (E_RNA) where: Base-Base interactions energy: -227.324 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.477 local terms energy: -99.342482 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -299.327508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.327508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.327508 (E_RNA) where: Base-Base interactions energy: -193.311 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.147 local terms energy: -105.869045 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -21.728 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: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -308.078776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.078776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.078776 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -86.394 Base-Backbone interact. energy: -0.165 local terms energy: -99.800886 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -286.021626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021626 (E_RNA) where: Base-Base interactions energy: -191.067 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.532 local terms energy: -94.422509 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -5.347 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -207.068620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.068620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.068620 (E_RNA) where: Base-Base interactions energy: -126.356 where: short stacking energy: -65.130 Base-Backbone interact. energy: -0.178 local terms energy: -80.534185 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -102.348332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.348332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.348332 (E_RNA) where: Base-Base interactions energy: -39.354 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.277 local terms energy: -62.717350 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -397.653495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.653495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.653495 (E_RNA) where: Base-Base interactions energy: -272.967 where: short stacking energy: -107.273 Base-Backbone interact. energy: -0.216 local terms energy: -124.470504 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -376.242381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.242381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.242381 (E_RNA) where: Base-Base interactions energy: -250.098 where: short stacking energy: -109.629 Base-Backbone interact. energy: -0.604 local terms energy: -125.540318 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -35.541 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: 471 Temperature: 1.000000 Total energy: -345.880080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.880080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880080 (E_RNA) where: Base-Base interactions energy: -229.961 where: short stacking energy: -100.809 Base-Backbone interact. energy: -0.046 local terms energy: -115.873094 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -31.324 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -372.948999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.948999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.948999 (E_RNA) where: Base-Base interactions energy: -254.914 where: short stacking energy: -110.066 Base-Backbone interact. energy: -0.058 local terms energy: -117.977013 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.322 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: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -327.980190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.980190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.980190 (E_RNA) where: Base-Base interactions energy: -222.255 where: short stacking energy: -105.742 Base-Backbone interact. energy: -0.697 local terms energy: -105.027757 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -332.890276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.890276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.890276 (E_RNA) where: Base-Base interactions energy: -219.170 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.523 local terms energy: -113.197801 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -297.607661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.607661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.607661 (E_RNA) where: Base-Base interactions energy: -201.140 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.104 local terms energy: -96.364312 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -21.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -258.764377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.764377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.764377 (E_RNA) where: Base-Base interactions energy: -178.606 where: short stacking energy: -72.314 Base-Backbone interact. energy: -0.623 local terms energy: -79.535518 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -203.753755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.753755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.753755 (E_RNA) where: Base-Base interactions energy: -116.060 where: short stacking energy: -60.550 Base-Backbone interact. energy: -0.570 local terms energy: -87.124031 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -5.777 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -125.229346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.229346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.229346 (E_RNA) where: Base-Base interactions energy: -41.532 where: short stacking energy: -34.546 Base-Backbone interact. energy: -0.938 local terms energy: -82.759675 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: 0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -381.826513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.826513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.826513 (E_RNA) where: Base-Base interactions energy: -262.173 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.301 local terms energy: -119.352931 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -31.910 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -384.379146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.379146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.379146 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -107.868 Base-Backbone interact. energy: -0.134 local terms energy: -112.613969 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -13.782 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -363.641905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.641905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.641905 (E_RNA) where: Base-Base interactions energy: -254.623 where: short stacking energy: -109.583 Base-Backbone interact. energy: -0.075 local terms energy: -108.944563 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -29.765 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: 472 Temperature: 1.050000 Total energy: -340.587480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.587480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.587480 (E_RNA) where: Base-Base interactions energy: -229.143 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.842 local terms energy: -110.602314 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -28.635 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: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -334.387139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.387139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.387139 (E_RNA) where: Base-Base interactions energy: -224.979 where: short stacking energy: -100.691 Base-Backbone interact. energy: -0.294 local terms energy: -109.114769 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -28.906 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -309.577526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.577526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577526 (E_RNA) where: Base-Base interactions energy: -210.140 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.155 local terms energy: -99.282633 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -261.287220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.287220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.287220 (E_RNA) where: Base-Base interactions energy: -164.150 where: short stacking energy: -78.621 Base-Backbone interact. energy: -0.463 local terms energy: -96.674076 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -14.235 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: 472 Temperature: 1.250000 Total energy: -307.783144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.783144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.783144 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.059 local terms energy: -95.385881 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -197.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.569435 (E_RNA) where: Base-Base interactions energy: -116.694 where: short stacking energy: -57.690 Base-Backbone interact. energy: -0.243 local terms energy: -80.632256 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -125.208727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.208727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.208727 (E_RNA) where: Base-Base interactions energy: -45.795 where: short stacking energy: -45.786 Base-Backbone interact. energy: 0.706 local terms energy: -80.120274 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -6.931 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: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -383.906949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.906949 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.501 local terms energy: -119.541061 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -397.704353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.704353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.704353 (E_RNA) where: Base-Base interactions energy: -284.211 where: short stacking energy: -107.274 Base-Backbone interact. energy: -0.268 local terms energy: -113.225291 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -31.543 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -368.888670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.888670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.888670 (E_RNA) where: Base-Base interactions energy: -251.398 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.232 local terms energy: -117.259120 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -343.437812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.437812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.437812 (E_RNA) where: Base-Base interactions energy: -227.911 where: short stacking energy: -109.101 Base-Backbone interact. energy: -0.581 local terms energy: -114.946389 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.791 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -325.497775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.497775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.497775 (E_RNA) where: Base-Base interactions energy: -212.353 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.230 local terms energy: -112.914117 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -31.491 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -316.227668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.227668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.227668 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -87.500 Base-Backbone interact. energy: -0.630 local terms energy: -112.702448 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.453 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: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -256.193364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.193364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.193364 (E_RNA) where: Base-Base interactions energy: -152.304 where: short stacking energy: -73.920 Base-Backbone interact. energy: -0.458 local terms energy: -103.430684 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -19.117 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: 473 Temperature: 1.250000 Total energy: -293.970667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.970667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.970667 (E_RNA) where: Base-Base interactions energy: -206.454 where: short stacking energy: -83.762 Base-Backbone interact. energy: 0.379 local terms energy: -87.895404 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -20.393 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -201.465758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.465758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.465758 (E_RNA) where: Base-Base interactions energy: -131.263 where: short stacking energy: -69.074 Base-Backbone interact. energy: 0.105 local terms energy: -70.307881 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -125.637849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.637849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.637849 (E_RNA) where: Base-Base interactions energy: -47.030 where: short stacking energy: -40.269 Base-Backbone interact. energy: -0.214 local terms energy: -78.394284 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -9.158 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: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -396.896597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.896597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.896597 (E_RNA) where: Base-Base interactions energy: -273.230 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.216 local terms energy: -123.450587 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -31.343 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: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -366.662662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.662662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.662662 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.343 local terms energy: -111.081319 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -31.492 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: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -367.130962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.130962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.130962 (E_RNA) where: Base-Base interactions energy: -247.952 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.382 local terms energy: -118.797010 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -30.213 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: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -354.045375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.045375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.045375 (E_RNA) where: Base-Base interactions energy: -228.374 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.661 local terms energy: -125.009903 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -317.767287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.767287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.767287 (E_RNA) where: Base-Base interactions energy: -213.460 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.993 local terms energy: -103.314389 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -310.434130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.434130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.434130 (E_RNA) where: Base-Base interactions energy: -203.981 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.221 local terms energy: -106.232884 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -18.061 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -289.971783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.971783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.971783 (E_RNA) where: Base-Base interactions energy: -190.621 where: short stacking energy: -80.040 Base-Backbone interact. energy: -0.180 local terms energy: -99.170857 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -18.612 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: 474 Temperature: 1.250000 Total energy: -268.617129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.617129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.617129 (E_RNA) where: Base-Base interactions energy: -172.542 where: short stacking energy: -95.693 Base-Backbone interact. energy: 0.522 local terms energy: -96.597781 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -23.749 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: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -226.702775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.702775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.702775 (E_RNA) where: Base-Base interactions energy: -138.810 where: short stacking energy: -73.714 Base-Backbone interact. energy: -0.136 local terms energy: -87.757166 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -13.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -136.695549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.695549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.695549 (E_RNA) where: Base-Base interactions energy: -55.570 where: short stacking energy: -49.036 Base-Backbone interact. energy: 1.195 local terms energy: -82.320879 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -9.168 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -401.828400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.828400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.828400 (E_RNA) where: Base-Base interactions energy: -278.520 where: short stacking energy: -119.249 Base-Backbone interact. energy: -0.080 local terms energy: -123.228435 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -380.917215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.917215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.917215 (E_RNA) where: Base-Base interactions energy: -263.579 where: short stacking energy: -110.479 Base-Backbone interact. energy: 0.693 local terms energy: -118.031073 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -28.332 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: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -371.916242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.916242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.916242 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.785 local terms energy: -111.658380 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -28.881 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: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -362.023740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.023740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.023740 (E_RNA) where: Base-Base interactions energy: -240.911 where: short stacking energy: -114.090 Base-Backbone interact. energy: -2.525 local terms energy: -118.587653 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -20.617 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: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -323.961229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.961229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.961229 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -92.452 Base-Backbone interact. energy: 2.179 local terms energy: -113.322026 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -316.101053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.101053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.101053 (E_RNA) where: Base-Base interactions energy: -215.515 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.161 local terms energy: -100.424923 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -296.057836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.057836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.057836 (E_RNA) where: Base-Base interactions energy: -191.086 where: short stacking energy: -84.657 Base-Backbone interact. energy: -0.416 local terms energy: -104.555235 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -13.120 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -263.145568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.145568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.145568 (E_RNA) where: Base-Base interactions energy: -158.061 where: short stacking energy: -84.971 Base-Backbone interact. energy: -0.177 local terms energy: -104.907588 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -187.095533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.095533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.095533 (E_RNA) where: Base-Base interactions energy: -109.367 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.004 local terms energy: -77.724317 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.127 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -112.669451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.669451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.669451 (E_RNA) where: Base-Base interactions energy: -34.483 where: short stacking energy: -34.157 Base-Backbone interact. energy: -1.233 local terms energy: -76.953629 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: 4.322 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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -397.295040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.295040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.295040 (E_RNA) where: Base-Base interactions energy: -272.601 where: short stacking energy: -104.814 Base-Backbone interact. energy: -0.194 local terms energy: -124.499599 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -29.058 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -382.770372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.770372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.770372 (E_RNA) where: Base-Base interactions energy: -259.541 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.297 local terms energy: -122.931863 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -32.883 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -374.240593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.240593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.240593 (E_RNA) where: Base-Base interactions energy: -264.699 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.666 local terms energy: -108.875363 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -28.325 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: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -358.246499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.246499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.246499 (E_RNA) where: Base-Base interactions energy: -238.024 where: short stacking energy: -111.457 Base-Backbone interact. energy: -0.576 local terms energy: -119.646601 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -31.699 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: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -334.490015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.490015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.490015 (E_RNA) where: Base-Base interactions energy: -220.567 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.393 local terms energy: -113.530028 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -317.998315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.998315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.998315 (E_RNA) where: Base-Base interactions energy: -213.162 where: short stacking energy: -98.414 Base-Backbone interact. energy: 0.780 local terms energy: -105.616563 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -13.220 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -255.165351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.165351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.165351 (E_RNA) where: Base-Base interactions energy: -154.906 where: short stacking energy: -64.365 Base-Backbone interact. energy: -1.218 local terms energy: -99.040934 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -314.265463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.265463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.265463 (E_RNA) where: Base-Base interactions energy: -214.085 where: short stacking energy: -94.498 Base-Backbone interact. energy: 0.093 local terms energy: -100.273201 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -13.414 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: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -133.739617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.739617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.739617 (E_RNA) where: Base-Base interactions energy: -58.289 where: short stacking energy: -40.979 Base-Backbone interact. energy: -0.648 local terms energy: -74.802778 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -175.785307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.785307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.785307 (E_RNA) where: Base-Base interactions energy: -102.887 where: short stacking energy: -42.128 Base-Backbone interact. energy: 0.195 local terms energy: -73.093970 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -397.613237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.613237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.613237 (E_RNA) where: Base-Base interactions energy: -277.072 where: short stacking energy: -115.878 Base-Backbone interact. energy: 0.191 local terms energy: -120.732435 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -27.698 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: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -377.438276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.438276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.438276 (E_RNA) where: Base-Base interactions energy: -260.230 where: short stacking energy: -103.825 Base-Backbone interact. energy: -1.064 local terms energy: -116.144084 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -377.298514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.298514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.298514 (E_RNA) where: Base-Base interactions energy: -266.224 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.157 local terms energy: -110.917385 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -347.972256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.972256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.972256 (E_RNA) where: Base-Base interactions energy: -235.351 where: short stacking energy: -104.289 Base-Backbone interact. energy: 0.406 local terms energy: -113.027248 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -24.257 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: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -336.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.742846 (E_RNA) where: Base-Base interactions energy: -233.857 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.285 local terms energy: -102.600129 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -336.795963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.795963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.795963 (E_RNA) where: Base-Base interactions energy: -222.345 where: short stacking energy: -94.954 Base-Backbone interact. energy: -1.388 local terms energy: -113.063708 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -34.433 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: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -256.003297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.003297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.003297 (E_RNA) where: Base-Base interactions energy: -158.276 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.659 local terms energy: -97.068494 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -314.029548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.029548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.029548 (E_RNA) where: Base-Base interactions energy: -220.137 where: short stacking energy: -79.727 Base-Backbone interact. energy: -1.853 local terms energy: -92.039281 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -116.165785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.165785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.165785 (E_RNA) where: Base-Base interactions energy: -40.694 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.107 local terms energy: -75.364409 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -143.459036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.459036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.459036 (E_RNA) where: Base-Base interactions energy: -81.132 where: short stacking energy: -35.187 Base-Backbone interact. energy: 0.681 local terms energy: -63.008010 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: 3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -388.433296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.433296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.433296 (E_RNA) where: Base-Base interactions energy: -265.907 where: short stacking energy: -112.897 Base-Backbone interact. energy: -1.095 local terms energy: -121.430892 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -386.708136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.708136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.708136 (E_RNA) where: Base-Base interactions energy: -269.130 where: short stacking energy: -111.207 Base-Backbone interact. energy: -0.199 local terms energy: -117.378437 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -28.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -346.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.059646 (E_RNA) where: Base-Base interactions energy: -233.879 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.396 local terms energy: -111.785224 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -362.165805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.165805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.165805 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -96.268 Base-Backbone interact. energy: -0.007 local terms energy: -117.512528 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.869 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: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -338.266431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.266431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.266431 (E_RNA) where: Base-Base interactions energy: -237.424 where: short stacking energy: -87.643 Base-Backbone interact. energy: 0.520 local terms energy: -101.362314 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -318.614031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.614031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.614031 (E_RNA) where: Base-Base interactions energy: -219.017 where: short stacking energy: -96.796 Base-Backbone interact. energy: 0.841 local terms energy: -100.437684 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -299.824577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.824577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.824577 (E_RNA) where: Base-Base interactions energy: -210.184 where: short stacking energy: -81.729 Base-Backbone interact. energy: -0.398 local terms energy: -89.242474 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -273.803669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.803669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.803669 (E_RNA) where: Base-Base interactions energy: -184.266 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.460 local terms energy: -89.078091 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -129.622852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.622852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.622852 (E_RNA) where: Base-Base interactions energy: -48.995 where: short stacking energy: -48.995 Base-Backbone interact. energy: -0.306 local terms energy: -80.321918 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -114.782052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.782052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.782052 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -37.476 Base-Backbone interact. energy: -0.866 local terms energy: -70.880251 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -4.068 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -380.500982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.500982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.500982 (E_RNA) where: Base-Base interactions energy: -261.730 where: short stacking energy: -107.967 Base-Backbone interact. energy: -0.210 local terms energy: -118.560079 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -399.080483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.080483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.080483 (E_RNA) where: Base-Base interactions energy: -278.526 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.342 local terms energy: -120.212281 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -355.010904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.010904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.010904 (E_RNA) where: Base-Base interactions energy: -235.269 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.063 local terms energy: -119.679482 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -330.156784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.156784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.156784 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.123 local terms energy: -108.805808 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -32.699 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: 479 Temperature: 1.100000 Total energy: -349.567090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.567090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.567090 (E_RNA) where: Base-Base interactions energy: -238.881 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.242 local terms energy: -110.443513 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -30.906 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -309.479407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.479407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.479407 (E_RNA) where: Base-Base interactions energy: -207.424 where: short stacking energy: -87.728 Base-Backbone interact. energy: -0.977 local terms energy: -101.078403 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -312.460709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.460709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.460709 (E_RNA) where: Base-Base interactions energy: -221.976 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.184 local terms energy: -90.300664 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -273.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.678913 (E_RNA) where: Base-Base interactions energy: -170.105 where: short stacking energy: -79.654 Base-Backbone interact. energy: -0.900 local terms energy: -102.674137 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.828 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: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -131.433590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.433590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.433590 (E_RNA) where: Base-Base interactions energy: -54.484 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.148 local terms energy: -76.801001 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -108.617035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.617035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.617035 (E_RNA) where: Base-Base interactions energy: -48.336 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.088 local terms energy: -60.192611 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -389.322456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.322456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.322456 (E_RNA) where: Base-Base interactions energy: -270.242 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.381 local terms energy: -118.699344 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -372.782604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.782604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.782604 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -109.459 Base-Backbone interact. energy: -1.324 local terms energy: -118.173396 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -32.832 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -357.174526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.174526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.174526 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.127 local terms energy: -117.361270 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -33.304 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: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -341.959964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.959964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.959964 (E_RNA) where: Base-Base interactions energy: -232.032 where: short stacking energy: -91.294 Base-Backbone interact. energy: -0.584 local terms energy: -109.344117 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -22.890 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -344.524947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.524947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.524947 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.470 local terms energy: -100.941937 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -15.555 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -322.767173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.767173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.767173 (E_RNA) where: Base-Base interactions energy: -225.479 where: short stacking energy: -101.327 Base-Backbone interact. energy: -0.207 local terms energy: -97.081155 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -24.811 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -322.461424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.461424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.461424 (E_RNA) where: Base-Base interactions energy: -216.881 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.215 local terms energy: -105.365742 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -19.261 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -251.631019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.631019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.631019 (E_RNA) where: Base-Base interactions energy: -162.427 where: short stacking energy: -72.003 Base-Backbone interact. energy: 1.154 local terms energy: -90.357320 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -117.001109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.001109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.001109 (E_RNA) where: Base-Base interactions energy: -39.368 where: short stacking energy: -33.810 Base-Backbone interact. energy: 0.086 local terms energy: -77.719944 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -116.485396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.485396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.485396 (E_RNA) where: Base-Base interactions energy: -51.453 where: short stacking energy: -44.236 Base-Backbone interact. energy: -1.339 local terms energy: -63.693627 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -390.268069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.268069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.268069 (E_RNA) where: Base-Base interactions energy: -270.666 where: short stacking energy: -102.004 Base-Backbone interact. energy: 0.329 local terms energy: -119.931086 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.944 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: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -352.778996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.778996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.778996 (E_RNA) where: Base-Base interactions energy: -236.562 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.067 local terms energy: -116.149666 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -31.039 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -357.766315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.766315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.766315 (E_RNA) where: Base-Base interactions energy: -248.902 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.323 local terms energy: -108.541639 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -29.227 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: 481 Temperature: 1.050000 Total energy: -352.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.312301 (E_RNA) where: Base-Base interactions energy: -246.674 where: short stacking energy: -101.123 Base-Backbone interact. energy: -0.260 local terms energy: -105.378852 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -326.151288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.151288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.151288 (E_RNA) where: Base-Base interactions energy: -226.856 where: short stacking energy: -101.640 Base-Backbone interact. energy: 0.354 local terms energy: -99.649802 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -326.886905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.886905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.886905 (E_RNA) where: Base-Base interactions energy: -216.550 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.089 local terms energy: -110.248399 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -309.134865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.134865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.134865 (E_RNA) where: Base-Base interactions energy: -195.791 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.113 local terms energy: -113.230299 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -246.372635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.372635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.372635 (E_RNA) where: Base-Base interactions energy: -147.706 where: short stacking energy: -63.192 Base-Backbone interact. energy: -0.781 local terms energy: -97.885762 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -116.652805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.652805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.652805 (E_RNA) where: Base-Base interactions energy: -54.070 where: short stacking energy: -48.499 Base-Backbone interact. energy: 0.624 local terms energy: -63.206607 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -117.972246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.972246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.972246 (E_RNA) where: Base-Base interactions energy: -46.466 where: short stacking energy: -41.447 Base-Backbone interact. energy: -0.362 local terms energy: -71.144561 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -391.505061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.505061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.505061 (E_RNA) where: Base-Base interactions energy: -269.011 where: short stacking energy: -103.228 Base-Backbone interact. energy: -0.142 local terms energy: -122.352412 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -28.809 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: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -360.842111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.842111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.842111 (E_RNA) where: Base-Base interactions energy: -232.669 where: short stacking energy: -105.622 Base-Backbone interact. energy: 0.144 local terms energy: -128.316811 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -364.181984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.181984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.181984 (E_RNA) where: Base-Base interactions energy: -246.375 where: short stacking energy: -104.108 Base-Backbone interact. energy: -1.211 local terms energy: -116.595331 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -30.341 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -355.339716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.339716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.339716 (E_RNA) where: Base-Base interactions energy: -242.820 where: short stacking energy: -106.370 Base-Backbone interact. energy: 0.417 local terms energy: -112.936798 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -32.650 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: 482 Temperature: 1.100000 Total energy: -332.279138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.279138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.279138 (E_RNA) where: Base-Base interactions energy: -222.366 where: short stacking energy: -99.931 Base-Backbone interact. energy: -0.031 local terms energy: -109.882510 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -27.280 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: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -300.829296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.829296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.829296 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -78.021 Base-Backbone interact. energy: -0.492 local terms energy: -91.340917 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -10.631 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -291.139649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.139649 (E_RNA) where: Base-Base interactions energy: -169.510 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.153 local terms energy: -121.476753 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -249.206449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.206449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.206449 (E_RNA) where: Base-Base interactions energy: -143.052 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.171 local terms energy: -105.982909 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -112.474839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.474839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.474839 (E_RNA) where: Base-Base interactions energy: -49.517 where: short stacking energy: -39.577 Base-Backbone interact. energy: 2.841 local terms energy: -65.799246 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -126.192886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.192886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.192886 (E_RNA) where: Base-Base interactions energy: -60.331 where: short stacking energy: -35.562 Base-Backbone interact. energy: -1.197 local terms energy: -64.665008 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -399.331358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.331358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.331358 (E_RNA) where: Base-Base interactions energy: -276.746 where: short stacking energy: -124.470 Base-Backbone interact. energy: -0.551 local terms energy: -122.034786 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -379.364021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.364021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.364021 (E_RNA) where: Base-Base interactions energy: -260.240 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.167 local terms energy: -118.956524 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -30.676 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: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -347.128081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.128081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.128081 (E_RNA) where: Base-Base interactions energy: -238.595 where: short stacking energy: -103.650 Base-Backbone interact. energy: -0.268 local terms energy: -108.264929 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -345.604488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.604488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.604488 (E_RNA) where: Base-Base interactions energy: -230.079 where: short stacking energy: -100.160 Base-Backbone interact. energy: -0.126 local terms energy: -115.399452 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -12.815 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: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -337.803651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.803651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.803651 (E_RNA) where: Base-Base interactions energy: -243.485 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.845 local terms energy: -93.473452 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -333.298489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.298489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.298489 (E_RNA) where: Base-Base interactions energy: -223.420 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.112 local terms energy: -109.766673 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -292.682573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.682573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.682573 (E_RNA) where: Base-Base interactions energy: -185.764 where: short stacking energy: -89.368 Base-Backbone interact. energy: 4.406 local terms energy: -111.324808 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -238.109282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.109282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.109282 (E_RNA) where: Base-Base interactions energy: -145.569 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.257 local terms energy: -92.282717 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -120.718349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.718349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.718349 (E_RNA) where: Base-Base interactions energy: -49.381 where: short stacking energy: -42.379 Base-Backbone interact. energy: -1.981 local terms energy: -69.355545 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -120.629674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.629674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.629674 (E_RNA) where: Base-Base interactions energy: -55.860 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.570 local terms energy: -64.199844 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -13.739 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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -396.269529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.269529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.269529 (E_RNA) where: Base-Base interactions energy: -271.940 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.485 local terms energy: -123.844805 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -385.589074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589074 (E_RNA) where: Base-Base interactions energy: -268.662 where: short stacking energy: -114.825 Base-Backbone interact. energy: -0.142 local terms energy: -116.784578 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -29.520 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -348.612578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.612578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.612578 (E_RNA) where: Base-Base interactions energy: -240.573 where: short stacking energy: -109.031 Base-Backbone interact. energy: -0.226 local terms energy: -107.813601 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -30.071 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: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -338.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.195649 (E_RNA) where: Base-Base interactions energy: -233.903 where: short stacking energy: -102.815 Base-Backbone interact. energy: -0.263 local terms energy: -104.029776 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -338.730545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.730545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.730545 (E_RNA) where: Base-Base interactions energy: -234.355 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.157 local terms energy: -104.218316 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -313.955794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.955794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.955794 (E_RNA) where: Base-Base interactions energy: -213.027 where: short stacking energy: -96.872 Base-Backbone interact. energy: -0.161 local terms energy: -100.766978 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -244.857638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.857638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.857638 (E_RNA) where: Base-Base interactions energy: -153.288 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.059 local terms energy: -91.510237 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -15.537 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -246.182498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.182498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.182498 (E_RNA) where: Base-Base interactions energy: -153.334 where: short stacking energy: -69.254 Base-Backbone interact. energy: -0.534 local terms energy: -92.313676 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -18.848 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: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -126.395616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.395616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.395616 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.549 local terms energy: -80.914263 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -130.305980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.305980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.305980 (E_RNA) where: Base-Base interactions energy: -67.757 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.668 local terms energy: -61.881222 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: 3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -397.981015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.981015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.981015 (E_RNA) where: Base-Base interactions energy: -275.447 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.204 local terms energy: -122.329945 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -352.831498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.831498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.831498 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -97.175 Base-Backbone interact. energy: 0.333 local terms energy: -118.191179 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -372.216661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.216661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216661 (E_RNA) where: Base-Base interactions energy: -262.645 where: short stacking energy: -109.255 Base-Backbone interact. energy: -1.271 local terms energy: -108.300342 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -27.310 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -353.165882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.165882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.165882 (E_RNA) where: Base-Base interactions energy: -234.812 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.057 local terms energy: -118.296430 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -361.171045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.171045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.171045 (E_RNA) where: Base-Base interactions energy: -240.848 where: short stacking energy: -103.900 Base-Backbone interact. energy: 0.832 local terms energy: -121.155021 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -332.737531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.737531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.737531 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -110.660 Base-Backbone interact. energy: 2.036 local terms energy: -113.769072 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.125 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -260.498527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.498527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.498527 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -89.678 Base-Backbone interact. energy: -0.013 local terms energy: -96.940054 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -12.694 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: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -247.085598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.085598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.085598 (E_RNA) where: Base-Base interactions energy: -160.779 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.285 local terms energy: -86.020795 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -117.501077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.501077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.501077 (E_RNA) where: Base-Base interactions energy: -46.631 where: short stacking energy: -42.538 Base-Backbone interact. energy: -0.036 local terms energy: -70.834267 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -127.025087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.025087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.025087 (E_RNA) where: Base-Base interactions energy: -46.233 where: short stacking energy: -31.790 Base-Backbone interact. energy: -0.342 local terms energy: -80.450571 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -399.786638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.786638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.786638 (E_RNA) where: Base-Base interactions energy: -271.585 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.172 local terms energy: -128.029859 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -352.216673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.216673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.216673 (E_RNA) where: Base-Base interactions energy: -237.472 where: short stacking energy: -114.427 Base-Backbone interact. energy: -0.157 local terms energy: -114.587993 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -362.953364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.953364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.953364 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.182 local terms energy: -112.352287 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -31.836 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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -336.226024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.226024 (E_RNA) where: Base-Base interactions energy: -229.963 where: short stacking energy: -104.900 Base-Backbone interact. energy: 0.129 local terms energy: -106.392438 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -345.066183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.066183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.066183 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -92.226 Base-Backbone interact. energy: -0.078 local terms energy: -109.746799 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -318.182962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.182962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.182962 (E_RNA) where: Base-Base interactions energy: -219.096 where: short stacking energy: -99.461 Base-Backbone interact. energy: 0.032 local terms energy: -99.119255 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -268.495305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.495305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.495305 (E_RNA) where: Base-Base interactions energy: -164.007 where: short stacking energy: -81.353 Base-Backbone interact. energy: -0.165 local terms energy: -104.323380 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -14.286 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: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -241.463723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.463723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.463723 (E_RNA) where: Base-Base interactions energy: -156.915 where: short stacking energy: -76.821 Base-Backbone interact. energy: -0.841 local terms energy: -83.707811 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -15.351 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: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -131.004739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.004739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.004739 (E_RNA) where: Base-Base interactions energy: -51.944 where: short stacking energy: -51.944 Base-Backbone interact. energy: -0.911 local terms energy: -78.149507 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -109.036141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.036141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.036141 (E_RNA) where: Base-Base interactions energy: -40.456 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.362 local terms energy: -68.218661 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: 5.762 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: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -395.669418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.669418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.669418 (E_RNA) where: Base-Base interactions energy: -272.043 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.417 local terms energy: -123.208848 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -370.033209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.033209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.033209 (E_RNA) where: Base-Base interactions energy: -245.844 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.685 local terms energy: -123.504384 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -370.311335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.311335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.311335 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -106.451 Base-Backbone interact. energy: -0.244 local terms energy: -122.919558 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -20.035 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: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -353.791724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.791724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.791724 (E_RNA) where: Base-Base interactions energy: -243.448 where: short stacking energy: -104.658 Base-Backbone interact. energy: -1.132 local terms energy: -109.212280 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -26.312 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: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -350.803887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.803887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.803887 (E_RNA) where: Base-Base interactions energy: -238.847 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.181 local terms energy: -111.776573 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -29.544 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: 6, replica: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -315.155265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.155265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.155265 (E_RNA) where: Base-Base interactions energy: -218.272 where: short stacking energy: -98.902 Base-Backbone interact. energy: -0.346 local terms energy: -96.537037 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -15.453 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: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -273.632010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.632010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.632010 (E_RNA) where: Base-Base interactions energy: -192.299 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.118 local terms energy: -81.215015 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -240.823763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.823763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.823763 (E_RNA) where: Base-Base interactions energy: -151.852 where: short stacking energy: -72.079 Base-Backbone interact. energy: -0.648 local terms energy: -88.324265 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -129.639791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.639791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.639791 (E_RNA) where: Base-Base interactions energy: -53.360 where: short stacking energy: -42.718 Base-Backbone interact. energy: 0.255 local terms energy: -76.535280 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -108.824765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.824765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.824765 (E_RNA) where: Base-Base interactions energy: -37.878 where: short stacking energy: -31.556 Base-Backbone interact. energy: -0.139 local terms energy: -70.807727 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -404.642973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.642973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.642973 (E_RNA) where: Base-Base interactions energy: -285.055 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.169 local terms energy: -119.419000 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -357.093344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.093344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.093344 (E_RNA) where: Base-Base interactions energy: -241.616 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.008 local terms energy: -115.469678 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -364.617466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.617466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.617466 (E_RNA) where: Base-Base interactions energy: -249.825 where: short stacking energy: -103.120 Base-Backbone interact. energy: -0.739 local terms energy: -114.054060 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.144 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -353.052052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.052052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.052052 (E_RNA) where: Base-Base interactions energy: -236.408 where: short stacking energy: -98.702 Base-Backbone interact. energy: -0.128 local terms energy: -116.515955 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -347.468932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.468932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.468932 (E_RNA) where: Base-Base interactions energy: -236.209 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.404 local terms energy: -110.855427 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -326.701549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.701549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.701549 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -89.421 Base-Backbone interact. energy: -0.415 local terms energy: -100.564534 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -294.453473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.453473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.453473 (E_RNA) where: Base-Base interactions energy: -197.435 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.271 local terms energy: -96.747409 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -18.913 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -247.320889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.320889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.320889 (E_RNA) where: Base-Base interactions energy: -159.730 where: short stacking energy: -76.259 Base-Backbone interact. energy: -1.134 local terms energy: -86.456884 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -127.605238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.605238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.605238 (E_RNA) where: Base-Base interactions energy: -55.497 where: short stacking energy: -45.311 Base-Backbone interact. energy: -1.018 local terms energy: -71.089978 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -119.103307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.103307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.103307 (E_RNA) where: Base-Base interactions energy: -44.964 where: short stacking energy: -44.964 Base-Backbone interact. energy: -0.178 local terms energy: -73.961530 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -10.311 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -401.616722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.616722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.616722 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.091 local terms energy: -122.188204 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -355.259140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.259140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.259140 (E_RNA) where: Base-Base interactions energy: -232.238 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.047 local terms energy: -122.974152 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -34.645 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: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -367.776365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.776365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.776365 (E_RNA) where: Base-Base interactions energy: -261.507 where: short stacking energy: -96.382 Base-Backbone interact. energy: 0.219 local terms energy: -106.488826 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -15.862 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: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -348.681359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.681359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.681359 (E_RNA) where: Base-Base interactions energy: -237.121 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.488 local terms energy: -111.072973 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.076 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -324.646338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.646338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.646338 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -101.029 Base-Backbone interact. energy: -0.737 local terms energy: -101.883420 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -321.671716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.671716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.671716 (E_RNA) where: Base-Base interactions energy: -220.822 where: short stacking energy: -86.063 Base-Backbone interact. energy: -1.210 local terms energy: -99.640205 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -307.436208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.436208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.436208 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.431 local terms energy: -97.941352 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -240.211937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.211937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.211937 (E_RNA) where: Base-Base interactions energy: -165.005 where: short stacking energy: -78.896 Base-Backbone interact. energy: -0.220 local terms energy: -74.986434 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -122.241802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.241802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.241802 (E_RNA) where: Base-Base interactions energy: -59.611 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.288 local terms energy: -62.342370 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -117.204110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.204110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.204110 (E_RNA) where: Base-Base interactions energy: -44.912 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.518 local terms energy: -71.774440 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -366.170743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.170743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.170743 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -103.728 Base-Backbone interact. energy: -0.361 local terms energy: -119.764698 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.414 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: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -392.580182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.580182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580182 (E_RNA) where: Base-Base interactions energy: -276.659 where: short stacking energy: -105.680 Base-Backbone interact. energy: -2.188 local terms energy: -113.732944 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -369.913747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.913747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.913747 (E_RNA) where: Base-Base interactions energy: -252.359 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.291 local terms energy: -117.264284 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -14.584 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: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -351.806408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.806408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.806408 (E_RNA) where: Base-Base interactions energy: -242.806 where: short stacking energy: -93.337 Base-Backbone interact. energy: -0.520 local terms energy: -108.480938 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -17.609 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: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -335.323025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.323025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.323025 (E_RNA) where: Base-Base interactions energy: -234.336 where: short stacking energy: -98.634 Base-Backbone interact. energy: 0.694 local terms energy: -101.680569 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -333.820812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.820812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.820812 (E_RNA) where: Base-Base interactions energy: -224.926 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.560 local terms energy: -108.334911 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -14.428 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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -311.125384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.125384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.125384 (E_RNA) where: Base-Base interactions energy: -206.105 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.159 local terms energy: -104.861476 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -248.956272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.956272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.956272 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -64.998 Base-Backbone interact. energy: 0.341 local terms energy: -94.303138 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -12.965 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: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -111.840884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.840884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.840884 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -31.630 Base-Backbone interact. energy: -0.751 local terms energy: -65.977057 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: 4.945 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: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -127.083304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.083304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.083304 (E_RNA) where: Base-Base interactions energy: -52.238 where: short stacking energy: -40.857 Base-Backbone interact. energy: -0.321 local terms energy: -74.524611 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -367.951585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.951585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.951585 (E_RNA) where: Base-Base interactions energy: -246.376 where: short stacking energy: -117.188 Base-Backbone interact. energy: -0.015 local terms energy: -121.559653 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -31.648 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -387.514968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.514968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.514968 (E_RNA) where: Base-Base interactions energy: -265.669 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.345 local terms energy: -121.501120 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.670 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: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -367.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.297503 (E_RNA) where: Base-Base interactions energy: -256.203 where: short stacking energy: -111.146 Base-Backbone interact. energy: -0.279 local terms energy: -110.815508 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -353.922754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.922754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.922754 (E_RNA) where: Base-Base interactions energy: -250.414 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.744 local terms energy: -102.764370 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -26.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -337.991884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.991884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.991884 (E_RNA) where: Base-Base interactions energy: -229.585 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.337 local terms energy: -108.069242 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -314.617282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.617282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.617282 (E_RNA) where: Base-Base interactions energy: -208.903 where: short stacking energy: -96.064 Base-Backbone interact. energy: -0.203 local terms energy: -105.510796 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -26.667 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: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -310.337844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.337844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.337844 (E_RNA) where: Base-Base interactions energy: -210.423 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.161 local terms energy: -99.754178 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -238.435548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.435548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.435548 (E_RNA) where: Base-Base interactions energy: -155.884 where: short stacking energy: -71.754 Base-Backbone interact. energy: -0.051 local terms energy: -82.500289 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -11.492 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: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -130.757421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.757421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.757421 (E_RNA) where: Base-Base interactions energy: -68.964 where: short stacking energy: -46.287 Base-Backbone interact. energy: -0.424 local terms energy: -61.369827 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -118.641857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.641857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.641857 (E_RNA) where: Base-Base interactions energy: -61.799 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.296 local terms energy: -56.547150 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: 3.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -393.291581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.291581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.291581 (E_RNA) where: Base-Base interactions energy: -280.347 where: short stacking energy: -106.707 Base-Backbone interact. energy: -0.620 local terms energy: -112.325054 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -364.026891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.026891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.026891 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.100 local terms energy: -115.437788 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -33.157 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: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -370.078903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.078903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.078903 (E_RNA) where: Base-Base interactions energy: -256.763 where: short stacking energy: -100.349 Base-Backbone interact. energy: -0.291 local terms energy: -113.024838 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -18.161 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: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -361.510918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.510918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.510918 (E_RNA) where: Base-Base interactions energy: -251.601 where: short stacking energy: -103.149 Base-Backbone interact. energy: 3.287 local terms energy: -113.196777 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -26.890 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: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -319.522226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.522226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.522226 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.868 local terms energy: -101.868529 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -320.482522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.482522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.482522 (E_RNA) where: Base-Base interactions energy: -216.036 where: short stacking energy: -95.158 Base-Backbone interact. energy: -0.015 local terms energy: -104.431663 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -313.835465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.835465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835465 (E_RNA) where: Base-Base interactions energy: -220.977 where: short stacking energy: -84.933 Base-Backbone interact. energy: 1.677 local terms energy: -94.535257 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -271.548952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.548952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.548952 (E_RNA) where: Base-Base interactions energy: -165.999 where: short stacking energy: -78.419 Base-Backbone interact. energy: -0.538 local terms energy: -105.012109 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -121.704914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.704914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.704914 (E_RNA) where: Base-Base interactions energy: -43.077 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.057 local terms energy: -78.570920 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -119.699533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.699533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.699533 (E_RNA) where: Base-Base interactions energy: -43.266 where: short stacking energy: -38.156 Base-Backbone interact. energy: 0.169 local terms energy: -76.602976 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -399.279400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.279400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.279400 (E_RNA) where: Base-Base interactions energy: -274.100 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.668 local terms energy: -124.511926 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -28.842 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -375.140198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.140198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.140198 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.252 local terms energy: -120.038668 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -27.984 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: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -342.084100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.084100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.084100 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.073 local terms energy: -117.909343 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -26.361 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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -359.657865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.657865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.657865 (E_RNA) where: Base-Base interactions energy: -252.550 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.121 local terms energy: -106.986988 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -27.418 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: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -332.406201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.406201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.406201 (E_RNA) where: Base-Base interactions energy: -211.378 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.344 local terms energy: -120.683979 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -26.827 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -318.222133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.222133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.222133 (E_RNA) where: Base-Base interactions energy: -214.279 where: short stacking energy: -78.901 Base-Backbone interact. energy: -1.502 local terms energy: -102.440700 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -15.521 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: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -311.314050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.314050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.314050 (E_RNA) where: Base-Base interactions energy: -214.101 where: short stacking energy: -94.850 Base-Backbone interact. energy: -0.125 local terms energy: -97.088604 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -255.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.496672 (E_RNA) where: Base-Base interactions energy: -166.013 where: short stacking energy: -75.673 Base-Backbone interact. energy: 1.179 local terms energy: -90.663011 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -114.839569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.839569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.839569 (E_RNA) where: Base-Base interactions energy: -45.024 where: short stacking energy: -33.433 Base-Backbone interact. energy: -0.372 local terms energy: -69.443662 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -10.043 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -113.916945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.916945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.916945 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -41.837 Base-Backbone interact. energy: 0.849 local terms energy: -69.024963 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -369.893137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.893137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.893137 (E_RNA) where: Base-Base interactions energy: -246.435 where: short stacking energy: -99.672 Base-Backbone interact. energy: -1.023 local terms energy: -122.435202 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -28.127 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -394.021752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.021752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.021752 (E_RNA) where: Base-Base interactions energy: -276.296 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.143 local terms energy: -117.582513 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -353.608485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.608485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.608485 (E_RNA) where: Base-Base interactions energy: -239.267 where: short stacking energy: -115.636 Base-Backbone interact. energy: -0.640 local terms energy: -113.701830 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -29.684 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -346.031019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.031019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.031019 (E_RNA) where: Base-Base interactions energy: -244.752 where: short stacking energy: -94.396 Base-Backbone interact. energy: -0.413 local terms energy: -100.866176 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -332.096696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.096696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.096696 (E_RNA) where: Base-Base interactions energy: -219.385 where: short stacking energy: -97.203 Base-Backbone interact. energy: -0.056 local terms energy: -112.655107 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -26.863 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: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -326.969849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.969849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.969849 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.425 local terms energy: -91.315739 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -17.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -308.939765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.939765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.939765 (E_RNA) where: Base-Base interactions energy: -195.748 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.191 local terms energy: -113.000825 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -14.320 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: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -241.177215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.177215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.177215 (E_RNA) where: Base-Base interactions energy: -152.206 where: short stacking energy: -66.948 Base-Backbone interact. energy: -0.656 local terms energy: -88.314867 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -128.917572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.917572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.917572 (E_RNA) where: Base-Base interactions energy: -45.081 where: short stacking energy: -42.035 Base-Backbone interact. energy: -1.262 local terms energy: -82.574737 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -108.940036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.940036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.940036 (E_RNA) where: Base-Base interactions energy: -32.598 where: short stacking energy: -32.598 Base-Backbone interact. energy: -0.196 local terms energy: -76.146478 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -1.738 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) out arg RESULTS//1/16779_TR_5-c156402f_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -374.815199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.815199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.815199 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -105.293 Base-Backbone interact. energy: -0.273 local terms energy: -120.699934 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -394.848051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.848051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848051 (E_RNA) where: Base-Base interactions energy: -277.941 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.612 local terms energy: -116.294439 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -356.120539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.120539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.120539 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -103.579 Base-Backbone interact. energy: -0.192 local terms energy: -112.375958 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -22.530 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -338.952754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.952754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.952754 (E_RNA) where: Base-Base interactions energy: -228.059 where: short stacking energy: -97.745 Base-Backbone interact. energy: -0.191 local terms energy: -110.702518 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -355.353469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.353469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.353469 (E_RNA) where: Base-Base interactions energy: -243.423 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.396 local terms energy: -111.534452 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.319 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -317.102523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.102523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.102523 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -93.563 Base-Backbone interact. energy: -1.146 local terms energy: -108.559982 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.117 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: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -309.997644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.997644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.997644 (E_RNA) where: Base-Base interactions energy: -203.612 where: short stacking energy: -88.590 Base-Backbone interact. energy: -1.453 local terms energy: -104.932693 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -9.346 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: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -243.001562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.001562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.001562 (E_RNA) where: Base-Base interactions energy: -157.457 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.503 local terms energy: -85.041951 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -133.959045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.959045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.959045 (E_RNA) where: Base-Base interactions energy: -45.078 where: short stacking energy: -44.423 Base-Backbone interact. energy: -0.324 local terms energy: -88.556956 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -122.180378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.180378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.180378 (E_RNA) where: Base-Base interactions energy: -45.416 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.181 local terms energy: -76.583707 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -399.440644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.440644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.440644 (E_RNA) where: Base-Base interactions energy: -278.148 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.151 local terms energy: -121.141749 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -30.819 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -370.612809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.612809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.612809 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -106.628 Base-Backbone interact. energy: -0.116 local terms energy: -111.869193 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -354.921865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.921865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.921865 (E_RNA) where: Base-Base interactions energy: -235.317 where: short stacking energy: -110.173 Base-Backbone interact. energy: -0.122 local terms energy: -119.482269 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -350.915129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.915129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.915129 (E_RNA) where: Base-Base interactions energy: -243.345 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.898 local terms energy: -106.672076 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.139 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -355.239020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.239020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.239020 (E_RNA) where: Base-Base interactions energy: -252.802 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.208 local terms energy: -102.228708 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -28.680 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -337.618300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.618300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.618300 (E_RNA) where: Base-Base interactions energy: -231.705 where: short stacking energy: -109.175 Base-Backbone interact. energy: 2.059 local terms energy: -107.971971 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -301.986187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.986187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.986187 (E_RNA) where: Base-Base interactions energy: -197.698 where: short stacking energy: -84.194 Base-Backbone interact. energy: -0.058 local terms energy: -104.229944 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -266.782479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.782479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.782479 (E_RNA) where: Base-Base interactions energy: -165.729 where: short stacking energy: -87.209 Base-Backbone interact. energy: -0.164 local terms energy: -100.889577 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -143.877629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.877629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.877629 (E_RNA) where: Base-Base interactions energy: -67.300 where: short stacking energy: -43.343 Base-Backbone interact. energy: -0.351 local terms energy: -76.226594 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -120.108972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.108972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.108972 (E_RNA) where: Base-Base interactions energy: -44.171 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.246 local terms energy: -75.692078 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)